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

• ChemBase编号: 355236
• 分子式: C19H20ClN5
• 平均质量: 353.8486
• 单一同位素质量: 353.14072335
• SMILES: n1(c(ncc1)C1CCN(c2ncccc2Cl)CC1)Cc1cnccc1
• Canonical SMILES: Clc1cccnc1N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H20ClN5/c20-17-4-2-8-22-19(17)24-10-5-16(6-11-24)18-23-9-12-25(18)14-15-3-1-7-21-13-15/h1-4,7-9,12-13,16H,5-6,10-11,14H2
• InChIKey: IJRMIWFOVAUOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-chloro-2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-chloro-2-{4-[1-(pyridin-3-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): 1.8875077
• LogD (pH = 7.4): 2.93521
• Log P: 3.066893
• 摩尔折射率: 99.9921 cm^3
• 极化性: 37.7206 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: 2.47
• LOG S: -2.59
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4