3-(cyclopropylmethyl)-1-(morpholine-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 852292
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: C1(CN(C(=O)N2CCOCC2)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C15H24N2O4/c18-13(19)15(10-12-2-3-12)4-1-5-17(11-15)14(20)16-6-8-21-9-7-16/h12H,1-11H2,(H,18,19)
• InChIKey: HEDCPFCJJRJANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(4-morpholinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3946476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32669455
• LogD (pH = 7.4): -2.0822926
• Log P: 0.8098329
• 摩尔折射率: 76.4812 cm^3
• 极化性: 29.801117 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.32
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3