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

• ChemBase ID: 681143
• Molecular Formular: C27H37N3O4
• Molecular Mass: 467.60038
• Monoisotopic Mass: 467.27840668
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(O)ccc2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1cccc(c1)O
• InChI: InChI=1S/C27H37N3O4/c1-33-26-9-4-3-8-25(26)30-16-14-29(15-17-30)24-12-13-28(19-21-6-5-7-23(31)18-21)20-22(24)10-11-27(32)34-2/h3-9,18,22,24,31H,10-17,19-20H2,1-2H3/t22-,24+/m0/s1
• InChIKey: HWDLKZUJVFQFBS-LADGPHEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.616499
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0382541
• LogD (pH = 7.4): 1.6386446
• Log P: 2.9120195
• Molar Refractivity: 135.0974 cm^3
• Polarizability: 52.32537 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.66
• LOG S: -4.58
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 7