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

• ChemBase编号: 377769
• 分子式: C30H34ClN3O5
• 平均质量: 552.06106
• 单一同位素质量: 551.21869888
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)CC1)CC1OCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C30H34ClN3O5/c31-22-8-6-21(7-9-22)30(38)12-16-33(17-13-30)27(35)20-10-14-32(15-11-20)25-5-1-4-24-26(25)29(37)34(28(24)36)19-23-3-2-18-39-23/h1,4-9,20,23,38H,2-3,10-19H2
• InChIKey: YNEMSNSJWYGOID-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]carbonyl}-1-piperidinyl)-2-(tetrahydro-2-furanylmethyl)-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): 2.7274756
• LogD (pH = 7.4): 2.7275965
• Log P: 2.7275982
• 摩尔折射率: 149.9236 cm^3
• 极化性: 56.576126 Å^3
• 极化表面积: 90.39 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: 2.56
• LOG S: -7.12
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5