3-(3-methylbut-2-en-1-yl)-1-(4-propylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 708235
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CC(C(=O)O)(CC=C(C)C)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C19H27N3O3/c1-4-6-16-15(11-20-13-21-16)17(23)22-10-5-8-19(12-22,18(24)25)9-7-14(2)3/h7,11,13H,4-6,8-10,12H2,1-3H3,(H,24,25)
• InChIKey: WQGMTDLYXKLFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-(4-propylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-(4-propylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.903232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0205872
• LogD (pH = 7.4): -0.5881743
• Log P: 2.6243806
• 摩尔折射率: 97.344 cm^3
• 极化性: 36.639553 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.71
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 6