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

• ChemBase编号: 688620
• 分子式: C13H21NO4
• 平均质量: 255.31014
• 单一同位素质量: 255.14705816
• SMILES: C1(C(=O)O)(CN(C(=O)COC)CCC1)CC1CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C13H21NO4/c1-18-8-11(15)14-6-2-5-13(9-14,12(16)17)7-10-3-4-10/h10H,2-9H2,1H3,(H,16,17)
• InChIKey: ZLCAWGXPEVHVDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.400108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39107835
• LogD (pH = 7.4): -2.147514
• Log P: 0.7404052
• 摩尔折射率: 65.39 cm^3
• 极化性: 25.698845 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: 1.04
• LOG S: -1.95
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5