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

• ChemBase编号: 793829
• 分子式: C29H36F3N3O2
• 平均质量: 515.6102496
• 单一同位素质量: 515.27596207
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H36F3N3O2/c1-37-28(36)10-9-23-20-35(26-17-21-5-2-3-6-22(21)18-26)12-11-27(23)34-15-13-33(14-16-34)25-8-4-7-24(19-25)29(30,31)32/h2-8,19,23,26-27H,9-18,20H2,1H3/t23-,27+/m0/s1
• InChIKey: MAESTVCIVNORAK-WNCULLNHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12777276
• LogD (pH = 7.4): 2.4728086
• Log P: 5.139967
• 摩尔折射率: 140.3618 cm^3
• 极化性: 52.947353 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -6.19
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6