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

• ChemBase编号: 626698
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnn1)N)CC(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)Cn1nnnc1N
• InChI: InChI=1S/C18H27N7O/c1-23(17(26)14-25-18(19)20-21-22-25)16-10-6-12-24(13-16)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H2,19,20,22)
• InChIKey: GPBFQXPJCVEWOK-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-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-methyl-N-[1-(3-phenylpropyl)-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): -1.8146968
• LogD (pH = 7.4): -0.13701664
• Log P: 1.2683406
• 摩尔折射率: 114.6074 cm^3
• 极化性: 38.31716 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.68
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 7