3-(3-methylbut-2-en-1-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 399397
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N1CC(C(=O)O)(CC=C(C)C)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1ccccc1c1nnn[nH]1)C(=O)O)C
• InChI: InChI=1S/C19H23N5O3/c1-13(2)8-10-19(18(26)27)9-5-11-24(12-19)17(25)15-7-4-3-6-14(15)16-20-22-23-21-16/h3-4,6-8H,5,9-12H2,1-2H3,(H,26,27)(H,20,21,22,23)
• InChIKey: CNTMNZBQNKWKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methylbut-2-en-1-yl)-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.851697
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.018372195
• LogD (pH = 7.4): -2.1020749
• Log P: 2.5519764
• 摩尔折射率: 114.2225 cm^3
• 极化性: 38.327396 Å^3
• 极化表面积: 112.07 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: 6
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.34
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 5