N-ethyl-6-(4-{[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 592576
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1c([nH]c2c1cc(cc2)C)CNC1CCN(c2ncc(C(=O)NCC)cc2)CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCC(CC1)NCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C22H28N6O/c1-3-23-22(29)16-5-7-21(25-13-16)28-10-8-17(9-11-28)24-14-20-26-18-6-4-15(2)12-19(18)27-20/h4-7,12-13,17,24H,3,8-11,14H2,1-2H3,(H,23,29)(H,26,27)
• InChIKey: IJNTXYVNGRDGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(4-{[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(4-{[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)pyridine-3-carboxamide
• 别名: N-ethyl-6-(4-{[(5-methyl-1H-benzimidazol-2-yl)methyl]amino}piperidin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.755211
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6371736
• LogD (pH = 7.4): 1.161255
• Log P: 2.1302764
• 摩尔折射率: 115.4146 cm^3
• 极化性: 44.609325 Å^3
• 极化表面积: 85.94 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: 3
• Log P: 2.65
• LOG S: -4.33
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6