2-[1-(propan-2-yl)piperidin-4-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 689105
• 分子式: C12H22N6O
• 平均质量: 266.34268
• 单一同位素质量: 266.18550935
• SMILES: n1nc([nH]n1)CNC(=O)CC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1nnn[nH]1
• InChI: InChI=1S/C12H22N6O/c1-9(2)18-5-3-10(4-6-18)7-12(19)13-8-11-14-16-17-15-11/h9-10H,3-8H2,1-2H3,(H,13,19)(H,14,15,16,17)
• InChIKey: NOKKGWCXNPIMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 4.1133113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3342347
• LogD (pH = 7.4): -2.310083
• Log P: -2.3149319
• 摩尔折射率: 75.0316 cm^3
• 极化性: 27.689959 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.21
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5