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

• ChemBase编号: 836856
• 分子式: C29H41N3O3
• 平均质量: 479.65414
• 单一同位素质量: 479.31479219
• SMILES: N1([C@H]2[C@H](CN(CC2)CCCc2ccccc2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CCCc2ccccc2)CC[C@H]1N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C29H41N3O3/c1-34-28-13-7-6-12-27(28)32-21-19-31(20-22-32)26-16-18-30(23-25(26)14-15-29(33)35-2)17-8-11-24-9-4-3-5-10-24/h3-7,9-10,12-13,25-26H,8,11,14-23H2,1-2H3/t25-,26+/m0/s1
• InChIKey: ICLKTHYFVDZOSH-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-phenylpropyl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-phenylpropyl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(3-phenylpropyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47936726
• LogD (pH = 7.4): 1.8097948
• Log P: 4.4493604
• 摩尔折射率: 142.4725 cm^3
• 极化性: 55.34316 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.93
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9