2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 584038
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(N2CC(c3n(ccn3)CCCN(C)C)CCC2)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C20H30N6O/c1-21-20(27)17-8-4-9-22-19(17)26-12-5-7-16(15-26)18-23-10-14-25(18)13-6-11-24(2)3/h4,8-10,14,16H,5-7,11-13,15H2,1-3H3,(H,21,27)
• InChIKey: GTZGVEVUTWKHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-N-methylpyridine-3-carboxamide
• 别名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.110368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.223748
• LogD (pH = 7.4): -1.0901613
• Log P: 1.2648758
• 摩尔折射率: 109.4372 cm^3
• 极化性: 40.709423 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7