3-ethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 760578
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)N2CCOCC2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cnc(nc1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-17(15(22)23)4-3-5-20(13-17)12-14-10-18-16(19-11-14)21-6-8-24-9-7-21/h10-11H,2-9,12-13H2,1H3,(H,22,23)
• InChIKey: GZVWXXYMGCQYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0048938
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.94165677
• LogD (pH = 7.4): -0.9546852
• Log P: -0.94126594
• 摩尔折射率: 92.044 cm^3
• 极化性: 34.921276 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.75
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5