3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine

• ChemBase编号: 454688
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H26N4OS/c1-26-19-17(6-3-9-22-19)20(25)23-11-7-16(8-12-23)18-21-10-13-24(18)14-15-4-2-5-15/h3,6,9-10,13,15-16H,2,4-5,7-8,11-12,14H2,1H3
• InChIKey: XAPLAIYQRBJDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyridine
• 别名: 3-({4-[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): 2.3187313
• LogD (pH = 7.4): 2.9688385
• Log P: 2.9993594
• 摩尔折射率: 106.4767 cm^3
• 极化性: 40.453907 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: 2.06
• LOG S: -3.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5