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

• ChemBase编号: 332899
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1C1CCN(CC1)C/C=C/c1ccc(cc1)OC)CN(C)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C21H31N5O/c1-24(2)16-20-22-23-21(25(20)3)18-11-14-26(15-12-18)13-5-6-17-7-9-19(27-4)10-8-17/h5-10,18H,11-16H2,1-4H3/b6-5+
• InChIKey: MSEFWDLLOANCLR-AATRIKPKSA-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-4-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-4-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-4-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): -1.8450062
• LogD (pH = 7.4): 0.9512562
• Log P: 1.9189715
• 摩尔折射率: 113.5568 cm^3
• 极化性: 42.475166 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: 2.32
• LOG S: -2.87
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7