3-(cyclopropylmethyl)-1-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 343516
• 分子式: C13H23NO3
• 平均质量: 241.32662
• 单一同位素质量: 241.1677936
• SMILES: C1(C(=O)O)(CN(CCC1)CCOC)CC1CC1
• Canonical SMILES: COCCN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C13H23NO3/c1-17-8-7-14-6-2-5-13(10-14,12(15)16)9-11-3-4-11/h11H,2-10H2,1H3,(H,15,16)
• InChIKey: FZWNNAHKTSBRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.7559495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0958824
• LogD (pH = 7.4): -1.0908049
• Log P: -1.090151
• 摩尔折射率: 65.7089 cm^3
• 极化性: 25.95983 Å^3
• 极化表面积: 49.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.35
• 极化表面积: 49.77 Å^2