1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 627414
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)Cc1cccnc1
• InChI: InChI=1S/C20H26N4O/c25-19(12-17-6-2-8-21-13-17)23-10-3-7-18(15-23)20-22-9-11-24(20)14-16-4-1-5-16/h2,6,8-9,11,13,16,18H,1,3-5,7,10,12,14-15H2
• InChIKey: LQIUJNPZSOSKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 3-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1650842
• LogD (pH = 7.4): 1.882827
• Log P: 1.9127575
• 摩尔折射率: 97.3017 cm^3
• 极化性: 37.601864 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5