3-(cyclopropylmethyl)-1-[3-(thiophen-2-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 324262
• 分子式: C17H23NO3S
• 平均质量: 321.43442
• 单一同位素质量: 321.1398646
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2sccc2)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)CCc1cccs1
• InChI: InChI=1S/C17H23NO3S/c19-15(7-6-14-3-1-10-22-14)18-9-2-8-17(12-18,16(20)21)11-13-4-5-13/h1,3,10,13H,2,4-9,11-12H2,(H,20,21)
• InChIKey: ABMXDHYRUCZMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[3-(thiophen-2-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[3-(thiophen-2-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[3-(2-thienyl)propanoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.8034844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3308463
• LogD (pH = 7.4): 0.5566361
• Log P: 3.1063166
• 摩尔折射率: 85.3034 cm^3
• 极化性: 33.216545 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.19
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6