1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 377736
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1(c(nnc1)SCC(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CSc1nncn1C
• InChI: InChI=1S/C18H26N6OS/c1-22-13-20-21-18(22)26-12-16(25)23-8-5-15(6-9-23)17-19-7-10-24(17)11-14-3-2-4-14/h7,10,13-15H,2-6,8-9,11-12H2,1H3
• InChIKey: MDEGTIYKCMAOAP-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-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}piperidine

理论计算性质

Provided by Chembridge

• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 104.8371 cm^3
• 极化性: 39.298717 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.740614
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2801691
• LogD (pH = 7.4): 0.9301261
• Log P: 0.96064514