N-(2,2-dimethyloxan-4-yl)-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 339414
• 分子式: C31H34N4O4
• 平均质量: 526.62606
• 单一同位素质量: 526.25800559
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC2CC(OCC2)(C)C)CCC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C31H34N4O4/c1-31(2)16-23(12-14-39-31)33-28(36)22-8-6-13-34(19-22)26-11-5-9-24-27(26)30(38)35(29(24)37)18-20-15-21-7-3-4-10-25(21)32-17-20/h3-5,7,9-11,15,17,22-23H,6,8,12-14,16,18-19H2,1-2H3,(H,33,36)
• InChIKey: UISQFBYRLYQGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]piperidine-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[1,3-dioxo-2-(3-quinolinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.193545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1921797
• LogD (pH = 7.4): 3.2111127
• Log P: 3.21136
• 摩尔折射率: 149.6533 cm^3
• 极化性: 57.694447 Å^3
• 极化表面积: 91.84 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: 3.98
• LOG S: -7.3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5