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

• ChemBase编号: 481263
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: n1(ncc(c1)CCNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H31N5O3/c29-22-7-6-20(18-27(22)11-10-26-12-14-31-15-13-26)23(30)24-9-8-19-16-25-28(17-19)21-4-2-1-3-5-21/h1-5,16-17,20H,6-15,18H2,(H,24,30)
• InChIKey: GQVJIKFCLKEAOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.638505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.096777104
• LogD (pH = 7.4): 0.7484694
• Log P: 0.7831178
• 摩尔折射率: 119.3833 cm^3
• 极化性: 46.36612 Å^3
• 极化表面积: 79.7 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: 0.99
• LOG S: -2.46
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8