3-ethyl-1-[3-(morpholin-4-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 785889
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1cccc(c1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-2-19(18(23)24)7-4-8-21(14-19)17(22)15-5-3-6-16(13-15)20-9-11-25-12-10-20/h3,5-6,13H,2,4,7-12,14H2,1H3,(H,23,24)
• InChIKey: FIXULLLEQBFGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[3-(morpholin-4-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[3-(morpholin-4-yl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[3-(4-morpholinyl)benzoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1045437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98078465
• LogD (pH = 7.4): -0.705816
• Log P: 2.3903828
• 摩尔折射率: 95.7628 cm^3
• 极化性: 36.175346 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.39
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4