butyl 4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase编号: 674976
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)OCCCC)CC1)Cc1ccncc1
• Canonical SMILES: CCCCOC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H26N4O2/c1-2-3-14-25-19(24)22-11-6-17(7-12-22)18-21-10-13-23(18)15-16-4-8-20-9-5-16/h4-5,8-10,13,17H,2-3,6-7,11-12,14-15H2,1H3
• InChIKey: XJXDJAFZYUIOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: butyl 4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: butyl 4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4353492
• LogD (pH = 7.4): 2.3317404
• Log P: 2.3650277
• 摩尔折射率: 96.3006 cm^3
• 极化性: 37.186665 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: 1.85
• LOG S: -1.98
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7