N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 862540
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2ncc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC(C1)c1nccn1Cc1cccnc1)N(C)C
• InChI: InChI=1S/C22H26N6O/c1-26(2)22(29)18-7-8-20(25-14-18)27-11-4-6-19(16-27)21-24-10-12-28(21)15-17-5-3-9-23-13-17/h3,5,7-10,12-14,19H,4,6,11,15-16H2,1-2H3
• InChIKey: RQVKDGDOBIBFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-{3-[1-(pyridin-3-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): 0.7445987
• LogD (pH = 7.4): 1.8087437
• Log P: 1.9167483
• 摩尔折射率: 113.9051 cm^3
• 极化性: 42.35154 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: 0.15
• LOG S: -2.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5