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

• ChemBase编号: 516331
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(Cl)cnc2)CC1)Cc1ccncc1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H20ClN5O/c21-18-11-17(12-23-13-18)20(27)25-8-3-16(4-9-25)19-24-7-10-26(19)14-15-1-5-22-6-2-15/h1-2,5-7,10-13,16H,3-4,8-9,14H2
• InChIKey: NJTVBNKBZLHXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-chloro-5-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 3-chloro-5-({4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73262805
• LogD (pH = 7.4): 1.6290959
• Log P: 1.6623842
• 摩尔折射率: 104.1218 cm^3
• 极化性: 39.506042 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4