N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 489181
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)C1CCC(=O)N(C1)CCN1CCOCC1)C
• InChI: InChI=1S/C20H33N5O3/c1-4-25-16(3)18(15(2)22-25)13-21-20(27)17-5-6-19(26)24(14-17)8-7-23-9-11-28-12-10-23/h17H,4-14H2,1-3H3,(H,21,27)
• InChIKey: VUTYLQGGOKAJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.467114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3575627
• LogD (pH = 7.4): -0.51043487
• Log P: -0.47576246
• 摩尔折射率: 119.6598 cm^3
• 极化性: 41.411213 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.46
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6