N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 786502
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c1(n(nnn1)CCCC(=O)NCCC1=CCCCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C20H34N6O/c1-17-10-14-25(15-11-17)16-19-22-23-24-26(19)13-5-8-20(27)21-12-9-18-6-3-2-4-7-18/h6,17H,2-5,7-16H2,1H3,(H,21,27)
• InChIKey: GNSIGXVWPBZOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 15.569603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5644694
• LogD (pH = 7.4): 1.8753376
• Log P: 2.0003695
• 摩尔折射率: 121.6258 cm^3
• 极化性: 41.418846 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.98
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9