N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 660083
• 分子式: C24H28ClN5O3
• 平均质量: 469.96382
• 单一同位素质量: 469.18806746
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl)C(C)C
• InChI: InChI=1S/C24H28ClN5O3/c1-14(2)30-12-17(22(31)18(13-30)24(33)29-8-6-15(3)7-9-29)23(32)26-11-21-27-19-5-4-16(25)10-20(19)28-21/h4-5,10,12-15H,6-9,11H2,1-3H3,(H,26,32)(H,27,28)
• InChIKey: RKRLTDYUZDSZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.09511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3743289
• LogD (pH = 7.4): 2.4854252
• Log P: 2.4871395
• 摩尔折射率: 126.9071 cm^3
• 极化性: 49.514385 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -7.19
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4