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

• ChemBase编号: 472693
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: C1(C(=O)N(CCn2nccc2)CC)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)CCn1cccn1
• InChI: InChI=1S/C20H33N5O3/c1-2-23(11-12-25-10-3-7-21-25)20(27)18-5-6-19(26)24(17-18)9-4-8-22-13-15-28-16-14-22/h3,7,10,18H,2,4-6,8-9,11-17H2,1H3
• InChIKey: PTJYQHPKRADPRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8600746
• LogD (pH = 7.4): -0.56525147
• Log P: -0.44581038
• 摩尔折射率: 119.1571 cm^3
• 极化性: 41.648113 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: 0.26
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8