4-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 611640
• 分子式: C31H31ClN4O4
• 平均质量: 559.05524
• 单一同位素质量: 558.20338317
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)CCC1)Cc1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C31H31ClN4O4/c32-24-8-6-23(7-9-24)31(40)12-17-34(18-13-31)28(37)22-3-2-16-35(20-22)26-5-1-4-25-27(26)30(39)36(29(25)38)19-21-10-14-33-15-11-21/h1,4-11,14-15,22,40H,2-3,12-13,16-20H2
• InChIKey: DUJANLBKMWBFLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.963157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8622344
• LogD (pH = 7.4): 2.9701
• Log P: 2.9717174
• 摩尔折射率: 153.9706 cm^3
• 极化性: 57.911648 Å^3
• 极化表面积: 94.05 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -7.18
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5