3-ethyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3-carboxylic acid

• ChemBase编号: 346534
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(nc(cc1N1CC(C(=O)O)(CCC1)CC)CC)N1CCOCC1
• Canonical SMILES: CCC1(CCCN(C1)c1cc(CC)nc(n1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-3-14-12-15(20-17(19-14)21-8-10-25-11-9-21)22-7-5-6-18(4-2,13-22)16(23)24/h12H,3-11,13H2,1-2H3,(H,23,24)
• InChIKey: PXVAAUGEYODQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.05666
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.244748
• LogD (pH = 7.4): 0.9719266
• Log P: 1.2284875
• 摩尔折射率: 97.4618 cm^3
• 极化性: 36.30335 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.87
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5