2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide

• ChemBase编号: 574976
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnn1)N)CC(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)Cn1nnnc1N
• InChI: InChI=1S/C18H25N7O/c1-23(17(26)12-25-18(19)20-21-22-25)15-7-4-8-24(11-15)16-9-13-5-2-3-6-14(13)10-16/h2-3,5-6,15-16H,4,7-12H2,1H3,(H2,19,20,22)
• InChIKey: BMPJILABUIYIGJ-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-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methylacetamide

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): -2.2044842
• LogD (pH = 7.4): -0.55371064
• Log P: 0.9234275
• 摩尔折射率: 112.9862 cm^3
• 极化性: 37.51617 Å^3
• 极化表面积: 93.17 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: 1
• Log P: 0.78
• LOG S: -2.46
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4