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

• ChemBase编号: 714892
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1(c(ncc1)C1CCN(c2c(cncc2)C)CC1)Cc1ncccc1
• Canonical SMILES: Cc1cnccc1N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H23N5/c1-16-14-21-9-5-19(16)24-11-6-17(7-12-24)20-23-10-13-25(20)15-18-4-2-3-8-22-18/h2-5,8-10,13-14,17H,6-7,11-12,15H2,1H3
• InChIKey: LNYGAHIPLYUVFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43585002
• LogD (pH = 7.4): 1.4106926
• Log P: 2.4632843
• 摩尔折射率: 99.3928 cm^3
• 极化性: 37.59958 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: 1.66
• LOG S: -1.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4