6-(4-aminopiperidin-1-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 766725
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CCC(CC2)N)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC(CC1)N)Cc1nccn1C
• InChI: InChI=1S/C18H26N6O/c1-3-23(13-17-20-8-11-22(17)2)18(25)14-4-5-16(21-12-14)24-9-6-15(19)7-10-24/h4-5,8,11-12,15H,3,6-7,9-10,13,19H2,1-2H3
• InChIKey: VIUKCFMRMUNOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-aminopiperidin-1-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-aminopiperidin-1-yl)-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(4-aminopiperidin-1-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.427885
• LogD (pH = 7.4): -2.2772255
• Log P: 0.22689857
• 摩尔折射率: 99.4365 cm^3
• 极化性: 37.10402 Å^3
• 极化表面积: 80.28 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: 1
• Log P: -0.37
• LOG S: -2.69
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5