1-cyclopentanecarbonyl-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 534184
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(CCn2nccc2)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)CCn1cccn1
• InChI: InChI=1S/C19H30N4O2/c1-2-21(14-15-23-11-5-10-20-23)18(24)17-8-12-22(13-9-17)19(25)16-6-3-4-7-16/h5,10-11,16-17H,2-4,6-9,12-15H2,1H3
• InChIKey: MXRNJDDRTIFBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3857726
• LogD (pH = 7.4): 1.3859047
• Log P: 1.3859065
• 摩尔折射率: 108.599 cm^3
• 极化性: 37.570248 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.04
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6