1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 478338
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(c3ccccc3)ccn2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C24H31N5O3/c30-23-7-6-20(18-29(23)13-12-28-14-16-32-17-15-28)24(31)26-11-9-22-25-10-8-21(27-22)19-4-2-1-3-5-19/h1-5,8,10,20H,6-7,9,11-18H2,(H,26,31)
• InChIKey: DHXOVCNZLMVSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-morpholinyl)ethyl]-6-oxo-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.539822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27472568
• LogD (pH = 7.4): 1.1202272
• Log P: 1.1548789
• 摩尔折射率: 121.9052 cm^3
• 极化性: 48.44623 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.26
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8