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

• ChemBase编号: 729048
• 分子式: C32H41N3O4
• 平均质量: 531.68564
• 单一同位素质量: 531.30970681
• SMILES: c1(c2c(ccc1OC)cccc2)CN1C[C@@H]([C@H](N2CCN(c3c(OC)cccc3)CC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C32H41N3O4/c1-37-30-14-12-24-8-4-5-9-26(24)27(30)23-33-17-16-28(25(22-33)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: GDAKIWLZBHTKSJ-LBNVMWSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.275505
• LogD (pH = 7.4): 2.2669358
• Log P: 4.547936
• 摩尔折射率: 156.0299 cm^3
• 极化性: 61.767212 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.44
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7