3-(2-methoxyethyl)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 694835
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cnc(nc1)NC)C(=O)O
• InChI: InChI=1S/C15H22N4O4/c1-16-14-17-8-11(9-18-14)12(20)19-6-3-4-15(10-19,13(21)22)5-7-23-2/h8-9H,3-7,10H2,1-2H3,(H,21,22)(H,16,17,18)
• InChIKey: LEPHLYBSUQFAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6124876
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9627165
• LogD (pH = 7.4): -3.408608
• Log P: -0.06465901
• 摩尔折射率: 85.7437 cm^3
• 极化性: 31.523022 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.7
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6