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

• ChemBase编号: 831927
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(n(nnn1)CCCC(=O)NC1CCCCCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H34N6O/c1-16-10-13-24(14-11-16)15-18-21-22-23-25(18)12-6-9-19(26)20-17-7-4-2-3-5-8-17/h16-17H,2-15H2,1H3,(H,20,26)
• InChIKey: HFBQVJFXNDHMKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.441214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7329898
• LogD (pH = 7.4): 2.043858
• Log P: 2.16889
• 摩尔折射率: 115.968 cm^3
• 极化性: 39.82264 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.49
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7