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

• ChemBase编号: 477121
• 分子式: C32H38ClN3O5
• 平均质量: 580.11422
• 单一同位素质量: 579.24999901
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C32H38ClN3O5/c1-31(2)19-24(12-18-41-31)36-29(38)25-6-3-7-26(27(25)30(36)39)35-15-4-5-21(20-35)28(37)34-16-13-32(40,14-17-34)22-8-10-23(33)11-9-22/h3,6-11,21,24,40H,4-5,12-20H2,1-2H3
• InChIKey: VCSQHVFZFYNVCP-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-(2,2-dimethyloxan-4-yl)-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-(2,2-dimethyloxan-4-yl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]carbonyl}-1-piperidinyl)-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -8.06

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 13.963157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1232154
• LogD (pH = 7.4): 3.1232538
• Log P: 3.1232545
• 摩尔折射率: 159.0474 cm^3
• 极化性: 60.24549 Å^3
• 极化表面积: 90.39 Å^2