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

• ChemBase ID: 410080
• Molecular Formular: C32H41N3O4
• Molecular Mass: 531.68564
• Monoisotopic Mass: 531.30970681
• SMILES: N1([C@H]2[C@H](CN(Cc3c4c(c(cc3)OC)cccc4)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C32H41N3O4/c1-37-30-14-12-24(26-8-4-5-9-27(26)30)22-33-17-16-28(25(23-33)13-15-32(36)39-3)34-18-20-35(21-19-34)29-10-6-7-11-31(29)38-2/h4-12,14,25,28H,13,15-23H2,1-3H3/t25-,28+/m0/s1
• InChIKey: SADIWQFHQRITTR-LBNVMWSVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.35136303
• LogD (pH = 7.4): 2.1072934
• Log P: 4.547936
• Molar Refractivity: 156.0299 cm^3
• Polarizability: 61.77084 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.42
• LOG S: -4.5
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 7