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

• ChemBase编号: 342678
• 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(N2CCC(CC2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC(CC1)C)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O/c1-4-23(14-18-20-9-12-22(18)3)19(25)16-5-6-17(21-13-16)24-10-7-15(2)8-11-24/h5-6,9,12-13,15H,4,7-8,10-11,14H2,1-3H3
• InChIKey: UMSFIWSPJIQDGE-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-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(4-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): 1.517591
• LogD (pH = 7.4): 2.1342266
• Log P: 2.153106
• 摩尔折射率: 100.7453 cm^3
• 极化性: 37.41542 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: -4.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4