2-cyclopropyl-4-(4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}piperidin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 458369
• 分子式: C29H30F3N3O4
• 平均质量: 541.5614096
• 单一同位素质量: 541.21884112
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C29H30F3N3O4/c30-29(31,32)20-4-1-3-19(17-20)28(39)11-15-34(16-12-28)25(36)18-9-13-33(14-10-18)23-6-2-5-22-24(23)27(38)35(26(22)37)21-7-8-21/h1-6,17-18,21,39H,7-16H2
• InChIKey: AJRQMLCWWNFDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-(4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}piperidin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclopropyl-4-(4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}piperidin-1-yl)isoindole-1,3-dione
• 别名: 2-cyclopropyl-4-[4-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}carbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0482557
• LogD (pH = 7.4): 3.0483758
• Log P: 3.0483775
• 摩尔折射率: 140.049 cm^3
• 极化性: 51.402245 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -7.54
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4