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

• ChemBase编号: 865060
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1(c(nnc1CN(C)C)C1CN(C/C=C/c2ccccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H29N5/c1-23(2)16-19-21-22-20(24(19)3)18-12-8-14-25(15-18)13-7-11-17-9-5-4-6-10-17/h4-7,9-11,18H,8,12-16H2,1-3H3/b11-7+
• InChIKey: KJJJNUYYVFQPJZ-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5155213
• LogD (pH = 7.4): 1.2686327
• Log P: 2.2325501
• 摩尔折射率: 106.9396 cm^3
• 极化性: 39.974766 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.77
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6