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

• ChemBase编号: 495300
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1(c(nnc1)SCC(=O)N1CCC(c2n(ccn2)CCCC)CC1)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C17H26N6OS/c1-3-4-8-23-11-7-18-16(23)14-5-9-22(10-6-14)15(24)12-25-17-20-19-13-21(17)2/h7,11,13-14H,3-6,8-10,12H2,1-2H3
• InChIKey: VHWAKIGPTAWZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-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-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 18.740614
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37784117
• LogD (pH = 7.4): 1.0287373
• Log P: 1.0593983
• 摩尔折射率: 102.1677 cm^3
• 极化性: 38.18333 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.39
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7