3-(cyclopropylmethyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 722675
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: C1(CN(C(=O)c2sc(cc2)COC)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C17H23NO4S/c1-22-10-13-5-6-14(23-13)15(19)18-8-2-7-17(11-18,16(20)21)9-12-3-4-12/h5-6,12H,2-4,7-11H2,1H3,(H,20,21)
• InChIKey: MCGXBFDQMKJEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3590283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5202894
• LogD (pH = 7.4): -0.22944547
• Log P: 2.6897986
• 摩尔折射率: 87.8482 cm^3
• 极化性: 33.75223 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 1.97
• LOG S: -3.34
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6