2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methylpyridine

• ChemBase编号: 334405
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nc(ccc2)C)CC1)CC1CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H26N4O/c1-15-4-2-7-18(22-15)20(25)23-11-8-17(9-12-23)19-21-10-13-24(19)14-16-5-3-6-16/h2,4,7,10,13,16-17H,3,5-6,8-9,11-12,14H2,1H3
• InChIKey: PTHBUFQWXIQVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methylpyridine
• IUPAC传统名: 2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-methylpyridine
• 别名: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6134652
• LogD (pH = 7.4): 2.2633865
• Log P: 2.2939053
• 摩尔折射率: 97.6238 cm^3
• 极化性: 37.317253 Å^3
• 极化表面积: 51.02 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: 1.62
• LOG S: -3.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4