1-(2-methylpropanoyl)-4-(2-phenylethyl)piperidine-4-carboxylic acid

• ChemBase编号: 595226
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)C(C)C)CCC(C(=O)O)(CC1)CCc1ccccc1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)(CCc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C18H25NO3/c1-14(2)16(20)19-12-10-18(11-13-19,17(21)22)9-8-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,21,22)
• InChIKey: CJWUIAVTINYSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropanoyl)-4-(2-phenylethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methylpropanoyl)-4-(2-phenylethyl)piperidine-4-carboxylic acid
• 别名: 1-isobutyryl-4-(2-phenylethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.649548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4057806
• LogD (pH = 7.4): 0.6282513
• Log P: 3.312652
• 摩尔折射率: 85.6406 cm^3
• 极化性: 33.41639 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.1
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5