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

• ChemBase编号: 717547
• 分子式: C32H31F3N4O4
• 平均质量: 592.6081496
• 单一同位素质量: 592.22974015
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C32H31F3N4O4/c33-32(34,35)24-6-1-5-23(18-24)31(43)11-16-38(17-12-31)28(40)22-9-14-37(15-10-22)26-8-2-7-25-27(26)30(42)39(29(25)41)20-21-4-3-13-36-19-21/h1-8,13,18-19,22,43H,9-12,14-17,20H2
• InChIKey: UAEDDLDCPIWZNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0177355
• LogD (pH = 7.4): 3.0886104
• Log P: 3.0896137
• 摩尔折射率: 155.2935 cm^3
• 极化性: 57.09929 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -7.86
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5