[(5-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 723902
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1CN(C)C)C1CN(C/C=C/c2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C21H31N5O/c1-24(2)16-20-22-23-21(25(20)3)18-8-6-14-26(15-18)13-5-7-17-9-11-19(27-4)12-10-17/h5,7,9-12,18H,6,8,13-16H2,1-4H3/b7-5+
• InChIKey: PDVRLMJVHLLFEK-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6176344
• LogD (pH = 7.4): 1.1672434
• Log P: 2.074879
• 摩尔折射率: 113.4028 cm^3
• 极化性: 42.47486 Å^3
• 极化表面积: 46.42 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: 2.4
• LOG S: -2.94
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7