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

• ChemBase编号: 699789
• 分子式: C16H22ClN5OS
• 平均质量: 367.89678
• 单一同位素质量: 367.12335903
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2sc(cc2)Cl)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C16H22ClN5OS/c1-20(2)10-14-18-19-15(21(14)3)11-5-4-8-22(9-11)16(23)12-6-7-13(17)24-12/h6-7,11H,4-5,8-10H2,1-3H3
• InChIKey: KTFXDVXYUXFFME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6244989
• LogD (pH = 7.4): 1.6109653
• Log P: 1.6621522
• 摩尔折射率: 97.8047 cm^3
• 极化性: 36.646187 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.21
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4