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

• ChemBase编号: 635410
• 分子式: C19H20ClN5
• 平均质量: 353.8486
• 单一同位素质量: 353.14072335
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2ncccc2Cl)CCC1
• Canonical SMILES: Clc1cccnc1N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H20ClN5/c20-17-6-2-8-22-19(17)24-10-3-5-16(14-24)18-23-9-11-25(18)13-15-4-1-7-21-12-15/h1-2,4,6-9,11-12,16H,3,5,10,13-14H2
• InChIKey: GSEQRMRMKNKIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-chloro-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-chloro-2-{3-[1-(3-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): 2.0728302
• LogD (pH = 7.4): 3.1151335
• Log P: 3.2228005
• 摩尔折射率: 99.8381 cm^3
• 极化性: 37.72021 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