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

• ChemBase编号: 861006
• 分子式: C19H20ClN5
• 平均质量: 353.8486
• 单一同位素质量: 353.14072335
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2ncccc2Cl)CCC1
• Canonical SMILES: Clc1cccnc1N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H20ClN5/c20-17-7-3-9-22-19(17)24-11-4-5-15(13-24)18-23-10-12-25(18)14-16-6-1-2-8-21-16/h1-3,6-10,12,15H,4-5,11,13-14H2
• InChIKey: PQGHIWFYCZXSBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-chloro-2-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-chloro-2-{3-[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): 2.2258885
• LogD (pH = 7.4): 3.200084
• Log P: 3.3042724
• 摩尔折射率: 99.3159 cm^3
• 极化性: 37.721085 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: 2.5
• LOG S: -2.62
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4