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

• ChemBase编号: 500097
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cc(Cl)cnc2)CCC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H20ClN5O/c21-18-10-17(11-23-12-18)20(27)26-8-1-2-16(14-26)19-24-7-9-25(19)13-15-3-5-22-6-4-15/h3-7,9-12,16H,1-2,8,13-14H2
• InChIKey: MQYUYMBKTVVMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-chloro-5-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 3-chloro-5-({3-[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): 0.902557
• LogD (pH = 7.4): 1.7866099
• Log P: 1.8182915
• 摩尔折射率: 103.9678 cm^3
• 极化性: 39.50595 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: 0.79
• LOG S: -1.36
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4