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

• ChemBase编号: 576868
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(Cn3nccc3)cccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H31N5O3/c29-22-7-6-21(17-27(22)11-10-26-12-14-31-15-13-26)23(30)24-16-19-4-1-2-5-20(19)18-28-9-3-8-25-28/h1-5,8-9,21H,6-7,10-18H2,(H,24,30)
• InChIKey: SJOIUXOCHVRJAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.399289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31900704
• LogD (pH = 7.4): 0.5263218
• Log P: 0.5609712
• 摩尔折射率: 129.7826 cm^3
• 极化性: 45.616924 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: 0.82
• LOG S: -1.62
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8