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

• ChemBase编号: 429988
• 分子式: C30H32ClN5O4
• 平均质量: 562.05918
• 单一同位素质量: 561.21428221
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)CC1)CCn1nccc1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1
• InChI: InChI=1S/C30H32ClN5O4/c31-23-7-5-22(6-8-23)30(40)11-17-34(18-12-30)27(37)21-9-15-33(16-10-21)25-4-1-3-24-26(25)29(39)36(28(24)38)20-19-35-14-2-13-32-35/h1-8,13-14,21,40H,9-12,15-20H2
• InChIKey: IHJZBCUNROXXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-[2-(pyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-(4-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]carbonyl}-1-piperidinyl)-2-[2-(1H-pyrazol-1-yl)ethyl]-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): 2.5383346
• LogD (pH = 7.4): 2.5385869
• Log P: 2.5385902
• 摩尔折射率: 164.6613 cm^3
• 极化性: 57.486977 Å^3
• 极化表面积: 98.98 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -7.38
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6