2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 826496
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnn1)N)CC(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCc1ccccc1)C)Cn1nnnc1N
• InChI: InChI=1S/C17H25N7O/c1-22(16(25)13-24-17(18)19-20-21-24)15-8-5-10-23(12-15)11-9-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H2,18,19,21)
• InChIKey: DAHNWTBPEBDCOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1164389
• LogD (pH = 7.4): -0.38117924
• Log P: 0.82377195
• 摩尔折射率: 110.0064 cm^3
• 极化性: 36.478893 Å^3
• 极化表面积: 93.17 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: 1
• Log P: 0.47
• LOG S: -2.11
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6