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

• ChemBase编号: 786463
• 分子式: C19H20ClN5
• 平均质量: 353.8486
• 单一同位素质量: 353.14072335
• SMILES: n1(c(ncc1)C1CCN(c2ncc(cc2)Cl)CC1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H20ClN5/c20-16-4-5-18(23-13-16)24-10-6-15(7-11-24)19-22-9-12-25(19)14-17-3-1-2-8-21-17/h1-5,8-9,12-13,15H,6-7,10-11,14H2
• InChIKey: HPBQIEBKNBCUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-chloro-2-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 5-chloro-2-{4-[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): 2.0713518
• LogD (pH = 7.4): 3.0210414
• Log P: 3.148365
• 摩尔折射率: 99.4699 cm^3
• 极化性: 37.705288 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: 2.25
• LOG S: -2.4
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4