1-cyclopentyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 551242
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(C(=O)CC1)C1CCCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-4-24-15(3)18(14(2)22-24)11-12-21-20(26)16-9-10-19(25)23(13-16)17-7-5-6-8-17/h16-17H,4-13H2,1-3H3,(H,21,26)
• InChIKey: LKNMDCIGHZQVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.733594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3651205
• LogD (pH = 7.4): 1.3674271
• Log P: 1.3674566
• 摩尔折射率: 113.7344 cm^3
• 极化性: 39.170715 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.63
• LOG S: -3.22
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6