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

• ChemBase编号: 659915
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CC(CCC2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCC(C1)C)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O/c1-4-23(14-18-20-9-11-22(18)3)19(25)16-7-8-17(21-12-16)24-10-5-6-15(2)13-24/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3
• InChIKey: XWVANYLKAADVIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5959877
• LogD (pH = 7.4): 2.212187
• Log P: 2.2310598
• 摩尔折射率: 100.6683 cm^3
• 极化性: 37.415413 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.5
• LOG S: -4.72
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4