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

• ChemBase编号: 841846
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)C1CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)C
• InChI: InChI=1S/C21H35N5O3/c1-4-26-17(3)19(16(2)23-26)14-22-21(28)18-6-7-20(27)25(15-18)9-5-8-24-10-12-29-13-11-24/h18H,4-15H2,1-3H3,(H,22,28)
• InChIKey: YMEAUIXKFJANDW-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-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.430868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8318794
• LogD (pH = 7.4): -0.5352667
• Log P: -0.41580272
• 摩尔折射率: 124.5252 cm^3
• 极化性: 43.246807 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: 0.33
• LOG S: -1.86
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7