1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 644263
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CC(C(=O)O)(CCC2)CCC)cc1
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1ccc(cc1)Cn1nnnc1C)C(=O)O
• InChI: InChI=1S/C19H25N5O3/c1-3-9-19(18(26)27)10-4-11-23(13-19)17(25)16-7-5-15(6-8-16)12-24-14(2)20-21-22-24/h5-8H,3-4,9-13H2,1-2H3,(H,26,27)
• InChIKey: ZZYHVIWFDFFCMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-3-propylpiperidine-3-carboxylic acid
• 别名: 1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.192926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8470139
• LogD (pH = 7.4): -0.86585593
• Log P: 2.1724117
• 摩尔折射率: 113.3906 cm^3
• 极化性: 37.75575 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6