methyl 3-[(3S,4R)-1-{[4-(diethylamino)-2-hydroxyphenyl]methyl}-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate

• ChemBase ID: 753516
• Molecular Formular: C31H46N4O4
• Molecular Mass: 538.72134
• Monoisotopic Mass: 538.35190597
• SMILES: N1([C@H]2[C@H](CN(Cc3c(cc(N(CC)CC)cc3)O)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCN(c1ccc(c(c1)O)CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1ccccc1OC)CC
• InChI: InChI=1S/C31H46N4O4/c1-5-33(6-2)26-13-11-25(29(36)21-26)23-32-16-15-27(24(22-32)12-14-31(37)39-4)34-17-19-35(20-18-34)28-9-7-8-10-30(28)38-3/h7-11,13,21,24,27,36H,5-6,12,14-20,22-23H2,1-4H3/t24-,27+/m0/s1
• InChIKey: GMBDNIPXDPJYET-RPLLCQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-{[4-(diethylamino)-2-hydroxyphenyl]methyl}-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-{[4-(diethylamino)-2-hydroxyphenyl]methyl}-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• Synonyms: methyl 3-{(3S*,4R*)-1-[4-(diethylamino)-2-hydroxybenzyl]-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.596893
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.68147343
• LogD (pH = 7.4): 1.8258419
• Log P: 2.9949813
• Molar Refractivity: 159.0232 cm^3
• Polarizability: 60.83206 Å^3
• Polar Surface Area: 68.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.88
• LOG S: -5.12
• Polar Surface Area: 68.72 Å^2
• Rotatable Bonds: 7