1-(diethylcarbamoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 701920
• 分子式: C15H28N2O4
• 平均质量: 300.39382
• 单一同位素质量: 300.20490739
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCCOC)N(CC)CC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)N(CC)CC)C(=O)O
• InChI: InChI=1S/C15H28N2O4/c1-4-16(5-2)14(20)17-10-6-8-15(12-17,13(18)19)9-7-11-21-3/h4-12H2,1-3H3,(H,18,19)
• InChIKey: HTEIYDGBCBGNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylcarbamoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(diethylcarbamoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(diethylamino)carbonyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.616121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18887284
• LogD (pH = 7.4): -1.5877411
• Log P: 1.125104
• 摩尔折射率: 80.8374 cm^3
• 极化性: 31.228086 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.83
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7