N-(1-cycloheptylpiperidin-3-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide

• ChemBase编号: 412145
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1n[nH]c(n1)CC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(Cc1nnn[nH]1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C15H26N6O/c22-15(10-14-17-19-20-18-14)16-12-6-5-9-21(11-12)13-7-3-1-2-4-8-13/h12-13H,1-11H2,(H,16,22)(H,17,18,19,20)
• InChIKey: HRYLSZUNHKLZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-(1H-tetrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 3.1232111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6257151
• LogD (pH = 7.4): -0.6199165
• Log P: -0.62439877
• 摩尔折射率: 86.6678 cm^3
• 极化性: 32.474552 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.48
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4