butyl 3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase编号: 468953
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)OCCCC)CCC1
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H26N4O2/c1-2-3-12-25-19(24)23-10-5-7-17(15-23)18-21-9-11-22(18)14-16-6-4-8-20-13-16/h4,6,8-9,11,13,17H,2-3,5,7,10,12,14-15H2,1H3
• InChIKey: NIJLIWBQQFXCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: butyl 3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: butyl 3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7061293
• LogD (pH = 7.4): 2.4917064
• Log P: 2.520935
• 摩尔折射率: 96.1466 cm^3
• 极化性: 37.188187 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.02
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7