({5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 568551
• 分子式: C17H24ClN5OS
• 平均质量: 381.92336
• 单一同位素质量: 381.13900909
• SMILES: n1(c(nnc1C1CCN(C(=O)c2sc(cc2)Cl)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(s1)Cl)CN(C)C
• InChI: InChI=1S/C17H24ClN5OS/c1-4-23-15(11-21(2)3)19-20-16(23)12-7-9-22(10-8-12)17(24)13-5-6-14(18)25-13/h5-6,12H,4,7-11H2,1-3H3
• InChIKey: DSAIYQIOTDGBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(5-chloro-2-thienyl)carbonyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.72

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82846
• LogD (pH = 7.4): 1.8122404
• Log P: 1.8630527
• 摩尔折射率: 102.7073 cm^3
• 极化性: 38.476944 Å^3
• 极化表面积: 54.26 Å^2