1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 845710
• 分子式: C28H27ClN4O3
• 平均质量: 502.99198
• 单一同位素质量: 502.17716842
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2cnccc2)CC1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H27ClN4O3/c29-22-6-1-4-19(16-22)9-15-33-27(35)23-7-2-8-24(25(23)28(33)36)32-13-10-21(11-14-32)26(34)31-18-20-5-3-12-30-17-20/h1-8,12,16-17,21H,9-11,13-15,18H2,(H,31,34)
• InChIKey: VRIMFCMDLSJNGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(3-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.818019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.566305
• LogD (pH = 7.4): 3.6379514
• Log P: 3.6389668
• 摩尔折射率: 140.369 cm^3
• 极化性: 52.486946 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.93
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7