2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 374626
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H25N5O2/c1-14-21-8-11-24(14)10-7-17-4-2-3-9-25(17)20(27)22-16-5-6-18-15(12-16)13-19(26)23-18/h5-6,8,11-12,17H,2-4,7,9-10,13H2,1H3,(H,22,27)(H,23,26)
• InChIKey: BQPATDLPJAGANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-N-(2-oxo-1,3-dihydroindol-5-yl)piperidine-1-carboxamide
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9690695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4107818
• LogD (pH = 7.4): 1.1787063
• Log P: 1.4236517
• 摩尔折射率: 105.9768 cm^3
• 极化性: 38.995186 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.49
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4