4-(piperidin-1-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanamide

• ChemBase编号: 357947
• 分子式: C12H22N6O
• 平均质量: 266.34268
• 单一同位素质量: 266.18550935
• SMILES: c1(nnn[nH]1)C(NC(=O)CCCN1CCCCC1)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CCCN1CCCCC1
• InChI: InChI=1S/C12H22N6O/c1-10(12-14-16-17-15-12)13-11(19)6-5-9-18-7-3-2-4-8-18/h10H,2-9H2,1H3,(H,13,19)(H,14,15,16,17)
• InChIKey: LOKCYPYLDWTHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanamide
• IUPAC传统名: 4-(piperidin-1-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanamide
• 别名: 4-(1-piperidinyl)-N-[1-(1H-tetrazol-5-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 4.046311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9443223
• LogD (pH = 7.4): -1.9250679
• Log P: -1.9283327
• 摩尔折射率: 75.0821 cm^3
• 极化性: 27.689783 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.4
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6