1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-3-carboxylic acid

• ChemBase编号: 422521
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)CC(C(=O)O)CCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C17H21NO4/c1-12(2)11-22-15-7-3-5-13(9-15)16(19)18-8-4-6-14(10-18)17(20)21/h3,5,7,9,14H,1,4,6,8,10-11H2,2H3,(H,20,21)
• InChIKey: KJLVEQJUIXSDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-3-carboxylic acid
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7928162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.608055
• LogD (pH = 7.4): -0.94847393
• Log P: 2.3171961
• 摩尔折射率: 83.0656 cm^3
• 极化性: 31.810532 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.61
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5