N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 743876
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(C2CCOCC2)CCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCCN(C1)C1CCOCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-4-24-16(3)19(15(2)22-24)7-10-21-20(25)17-6-5-11-23(14-17)18-8-12-26-13-9-18/h17-18H,4-14H2,1-3H3,(H,21,25)
• InChIKey: RQRBAWMWKDOORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.809562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5347114
• LogD (pH = 7.4): -1.6079607
• Log P: 0.925841
• 摩尔折射率: 116.1712 cm^3
• 极化性: 40.173443 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.42
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6