1-(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 702654
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCC(N3CC(C(=O)O)CCC3)CC2)cc1
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C19H26N6O2/c26-19(27)16-2-1-9-25(13-16)17-7-10-24(11-8-17)12-14-3-5-15(6-4-14)18-20-22-23-21-18/h3-6,16-17H,1-2,7-13H2,(H,26,27)(H,20,21,22,23)
• InChIKey: QTFNHZXHIILRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxylic acid
• 别名: 1'-[4-(2H-tetrazol-5-yl)benzyl]-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6505568
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3448179
• LogD (pH = 7.4): -1.2222761
• Log P: -1.2457558
• 摩尔折射率: 115.6419 cm^3
• 极化性: 39.86532 Å^3
• 极化表面积: 98.24 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: 7
• 质子供体: 2
• Log P: 1.81
• LOG S: -5.52
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5