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

• ChemBase编号: 542672
• 分子式: C17H27N7OS
• 平均质量: 377.50758
• 单一同位素质量: 377.19977952
• SMILES: n1(c(nnc1)SCC(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CSc1nncn1C)C
• InChI: InChI=1S/C17H27N7OS/c1-21(2)9-10-23-8-6-18-16(23)14-5-4-7-24(11-14)15(25)12-26-17-20-19-13-22(17)3/h6,8,13-14H,4-5,7,9-12H2,1-3H3
• InChIKey: SLXXJGUKHMZTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-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-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: N,N-dimethyl-2-[2-(1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 18.733849
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5748563
• LogD (pH = 7.4): -1.6192597
• Log P: -0.089948796
• 摩尔折射率: 106.1592 cm^3
• 极化性: 39.71234 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.31
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7