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

• ChemBase编号: 642931
• 分子式: C16H24ClN5S
• 平均质量: 353.91326
• 单一同位素质量: 353.14409447
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2sc(cc2)Cl)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccc(s1)Cl)C
• InChI: InChI=1S/C16H24ClN5S/c1-20(2)11-15-18-19-16(21(15)3)12-5-4-8-22(9-12)10-13-6-7-14(17)23-13/h6-7,12H,4-5,8-11H2,1-3H3
• InChIKey: CRNNWDXNXAFATN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(5-chloro-2-thienyl)methyl]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): -1.192749
• LogD (pH = 7.4): 1.5795376
• Log P: 2.3055565
• 摩尔折射率: 97.4756 cm^3
• 极化性: 37.026066 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.55
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5