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

• ChemBase编号: 384678
• 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)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C32H31F3N4O4/c33-32(34,35)23-6-3-5-22(19-23)31(43)12-17-38(18-13-31)28(40)21-10-15-37(16-11-21)26-9-4-8-25-27(26)30(42)39(29(25)41)20-24-7-1-2-14-36-24/h1-9,14,19,21,43H,10-13,15-18,20H2
• InChIKey: AFXTVJWAQHBVHF-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-2-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-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}carbonyl)-1-piperidinyl]-2-(2-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): 3.1538527
• LogD (pH = 7.4): 3.1708639
• Log P: 3.1710856
• 摩尔折射率: 154.7713 cm^3
• 极化性: 57.100082 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: -8.65
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5