5-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1-cyclopentyl-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 764868
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2)C1CCCC1
• InChI: InChI=1S/C27H31N5O3/c1-2-13-28-26(34)20-16-32(19-7-3-4-8-19)17-21(24(20)33)27(35)31-14-11-18(12-15-31)25-29-22-9-5-6-10-23(22)30-25/h2,5-6,9-10,16-19H,1,3-4,7-8,11-15H2,(H,28,34)(H,29,30)
• InChIKey: KPBKGLJORBQZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1-cyclopentyl-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1-cyclopentyl-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-5-{[4-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1-cyclopentyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.755161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4452279
• LogD (pH = 7.4): 2.649959
• Log P: 2.6534054
• 摩尔折射率: 134.1175 cm^3
• 极化性: 52.18877 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -7.86
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6