methyl 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate

• ChemBase编号: 647487
• 分子式: C29H38F3N3O4
• 平均质量: 549.6249296
• 单一同位素质量: 549.28144137
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(Cc4c(c(OC)ccc4)OC)CC3)CCC(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C29H38F3N3O4/c1-37-26-9-4-6-22(28(26)39-3)20-33-13-12-25(21(19-33)10-11-27(36)38-2)35-16-14-34(15-17-35)24-8-5-7-23(18-24)29(30,31)32/h4-9,18,21,25H,10-17,19-20H2,1-3H3/t21-,25+/m0/s1
• InChIKey: IBTOQIMYMWFUKG-SQJMNOBHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(2,3-dimethoxybenzyl)-4-{4-[3-(trifluoromethyl)phenyl]-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): 0.011716951
• LogD (pH = 7.4): 2.6333802
• Log P: 4.4363074
• 摩尔折射率: 145.5534 cm^3
• 极化性: 55.23432 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.1
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7