3-ethyl-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 399074
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1cnc(nc1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-2-17(15(23)24)4-3-5-21(12-17)14(22)13-10-18-16(19-11-13)20-6-8-25-9-7-20/h10-11H,2-9,12H2,1H3,(H,23,24)
• InChIKey: OTDPCCGNETVINR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.587869
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7702456
• LogD (pH = 7.4): -2.2046614
• Log P: 1.1456584
• 摩尔折射率: 92.3731 cm^3
• 极化性: 34.4648 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.07
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4