2-methyl-1-[4-(morpholin-4-yl)benzoyl]piperidine-2-carboxylic acid

• ChemBase编号: 644433
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)C(C(=O)O)(C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1(C)C(=O)O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C18H24N2O4/c1-18(17(22)23)8-2-3-9-20(18)16(21)14-4-6-15(7-5-14)19-10-12-24-13-11-19/h4-7H,2-3,8-13H2,1H3,(H,22,23)
• InChIKey: MFWDJKRROWVNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(morpholin-4-yl)benzoyl]piperidine-2-carboxylic acid
• IUPAC传统名: 2-methyl-1-[4-(morpholin-4-yl)benzoyl]piperidine-2-carboxylic acid
• 别名: 2-methyl-1-(4-morpholin-4-ylbenzoyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6218922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2593145
• LogD (pH = 7.4): -1.2015331
• Log P: 2.1338532
• 摩尔折射率: 91.1181 cm^3
• 极化性: 34.340427 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: 0.49
• LOG S: -2.04
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3