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

• ChemBase编号: 761990
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CC(C(=O)O)(CCC2)CCC)cc1
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)Cc1ccc(cc1)n1nnnc1C)C(=O)O
• InChI: InChI=1S/C19H25N5O3/c1-3-9-19(18(26)27)10-4-11-23(13-19)17(25)12-15-5-7-16(8-6-15)24-14(2)20-21-22-24/h5-8H,3-4,9-13H2,1-2H3,(H,26,27)
• InChIKey: IFAQNHLBJPONII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.581988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1195889
• LogD (pH = 7.4): -0.65548694
• Log P: 2.0860624
• 摩尔折射率: 102.2877 cm^3
• 极化性: 38.69397 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: 2.26
• LOG S: -3.84
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6