N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 508493
• 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)NCc2cn(nc2)Cc2ccccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C23H31N5O3/c29-22-7-6-21(18-27(22)9-8-26-10-12-31-13-11-26)23(30)24-14-20-15-25-28(17-20)16-19-4-2-1-3-5-19/h1-5,15,17,21H,6-14,16,18H2,(H,24,30)
• InChIKey: WXKYUBWFZNVTIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.398428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31895173
• LogD (pH = 7.4): 0.52632254
• Log P: 0.5609712
• 摩尔折射率: 129.7826 cm^3
• 极化性: 45.61739 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: 0.88
• LOG S: -2.16
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8