N,N-dimethyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 480980
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c(N2CC(c3n(ccn3)Cc3ncccc3)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1cccnc1N1CCCC(C1)c1nccn1Cc1ccccn1)N(C)C
• InChI: InChI=1S/C22H26N6O/c1-26(2)22(29)19-9-5-11-24-21(19)27-13-6-7-17(15-27)20-25-12-14-28(20)16-18-8-3-4-10-23-18/h3-5,8-12,14,17H,6-7,13,15-16H2,1-2H3
• InChIKey: YLIKIXJRSWXJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8424275
• LogD (pH = 7.4): 1.8927732
• Log P: 1.9982202
• 摩尔折射率: 113.3829 cm^3
• 极化性: 42.3542 Å^3
• 极化表面积: 67.15 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: -0.35
• LOG S: -1.76
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5