1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 520310
• 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)Cc2ncccc2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)Cc1ccccn1
• InChI: InChI=1S/C20H26N4O/c25-19(14-18-6-1-2-9-21-18)23-11-7-17(8-12-23)20-22-10-13-24(20)15-16-4-3-5-16/h1-2,6,9-10,13,16-17H,3-5,7-8,11-12,14-15H2
• InChIKey: DLMQWDQPDLGCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyridin-2-yl)ethanone
• 别名: 2-(2-{4-[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): 1.435113
• LogD (pH = 7.4): 2.1118283
• Log P: 2.1427004
• 摩尔折射率: 97.0837 cm^3
• 极化性: 37.602646 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: 1.55
• LOG S: -1.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5