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

• ChemBase编号: 396935
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1(c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)CN(C)C
• InChI: InChI=1S/C21H31N5/c1-4-26-20(17-24(2)3)22-23-21(26)19-12-15-25(16-13-19)14-8-11-18-9-6-5-7-10-18/h5-11,19H,4,12-17H2,1-3H3/b11-8+
• InChIKey: OCCGMCROXVJBQC-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-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): -1.3785819
• LogD (pH = 7.4): 1.4111229
• Log P: 2.4334507
• 摩尔折射率: 111.8422 cm^3
• 极化性: 41.82033 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.25
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7