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

• ChemBase编号: 861138
• 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(c2ncccc2C)CCC1
• Canonical SMILES: Cc1cccnc1N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H23N5/c1-16-6-4-10-22-19(16)24-12-5-7-17(14-24)20-23-11-13-25(20)15-18-8-2-3-9-21-18/h2-4,6,8-11,13,17H,5,7,12,14-15H2,1H3
• InChIKey: PEXHRNGIQPTRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-methyl-2-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-methyl-2-{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): 1.0315576
• LogD (pH = 7.4): 2.9909158
• Log P: 3.2136493
• 摩尔折射率: 99.5523 cm^3
• 极化性: 37.603523 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: 1.76
• LOG S: -1.83
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4