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

• ChemBase编号: 325355
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(C(=O)N(CCn2nccc2)CC)CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C22H30N4O2/c1-2-24(16-17-26-15-7-13-23-26)22(28)20-11-12-21(27)25(18-20)14-6-10-19-8-4-3-5-9-19/h3-5,7-9,13,15,20H,2,6,10-12,14,16-18H2,1H3
• InChIKey: FQKLDVNXLGUHBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1516557
• LogD (pH = 7.4): 2.151787
• Log P: 2.1517887
• 摩尔折射率: 121.1667 cm^3
• 极化性: 42.358128 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8