3-(3-methylbut-2-en-1-yl)-1-{[4-(methylcarbamoyl)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 457544
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C(=O)O)(CN(Cc2ccc(C(=O)NC)cc2)CCC1)CC=C(C)C
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-15(2)9-11-20(19(24)25)10-4-12-22(14-20)13-16-5-7-17(8-6-16)18(23)21-3/h5-9H,4,10-14H2,1-3H3,(H,21,23)(H,24,25)
• InChIKey: QSLDMOLYEQLTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-{[4-(methylcarbamoyl)phenyl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-{[4-(methylcarbamoyl)phenyl]methyl}piperidine-3-carboxylic acid
• 别名: 1-{4-[(methylamino)carbonyl]benzyl}-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5966668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25493664
• LogD (pH = 7.4): 0.25647137
• Log P: 0.2581403
• 摩尔折射率: 100.5063 cm^3
• 极化性: 38.161663 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.13
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6