3-methyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 831088
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H23N5/c1-16-13-21-9-7-19(16)24-11-4-5-17(14-24)20-23-10-12-25(20)15-18-6-2-3-8-22-18/h2-3,6-10,12-13,17H,4-5,11,14-15H2,1H3
• InChIKey: JHZWJWDZTDLZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-methyl-4-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-methyl-4-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62095404
• LogD (pH = 7.4): 1.5911357
• Log P: 2.6191916
• 摩尔折射率: 99.2388 cm^3
• 极化性: 37.599163 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.77
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4