3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine

• ChemBase编号: 494189
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2c(nccc2)SC)CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H26N4OS/c1-26-19-17(8-3-9-22-19)20(25)24-11-4-7-16(14-24)18-21-10-12-23(18)13-15-5-2-6-15/h3,8-10,12,15-16H,2,4-7,11,13-14H2,1H3
• InChIKey: OKJBQCIYDJDNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine
• 别名: 3-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-(methylthio)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4883537
• LogD (pH = 7.4): 3.12648
• Log P: 3.1552668
• 摩尔折射率: 106.3227 cm^3
• 极化性: 40.45381 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: 2.11
• LOG S: -3.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5