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

• ChemBase编号: 714295
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: C(=O)(C1CN(C(=O)CC1)CCN1CCOCC1)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)C1CCC(=O)N(C1)CCN1CCOCC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H33N5O3/c1-16(2)25(14-17-12-21-22(3)13-17)20(27)18-4-5-19(26)24(15-18)7-6-23-8-10-28-11-9-23/h12-13,16,18H,4-11,14-15H2,1-3H3
• InChIKey: UBVCMJDZAJGOQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0463786
• LogD (pH = 7.4): -0.2010917
• Log P: -0.16644286
• 摩尔折射率: 119.2341 cm^3
• 极化性: 41.566227 Å^3
• 极化表面积: 70.91 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: 0
• Log P: 0.13
• LOG S: 0.71
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6