N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 377867
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(C/C=C/c1ccccc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H28N6O/c1-17-10-13-25(14-11-17)15-19-21-22-23-26(19)16-20(27)24(2)12-6-9-18-7-4-3-5-8-18/h3-9,17H,10-16H2,1-2H3/b9-6+
• InChIKey: NSOZXGVJKNKWHL-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0080211
• LogD (pH = 7.4): 1.9161643
• Log P: 1.9574418
• 摩尔折射率: 120.7263 cm^3
• 极化性: 40.76249 Å^3
• 极化表面积: 67.15 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: 2.67
• LOG S: -4.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7