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

• ChemBase编号: 664823
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(C(C)C)CCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C18H32N4O/c1-6-22-15(5)17(14(4)20-22)9-10-19-18(23)16-8-7-11-21(12-16)13(2)3/h13,16H,6-12H2,1-5H3,(H,19,23)
• InChIKey: UWUUBIDTNUDBMT-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-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-isopropylpiperidine-3-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-isopropyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.94641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6921622
• LogD (pH = 7.4): -0.57060826
• Log P: 1.7380378
• 摩尔折射率: 106.8631 cm^3
• 极化性: 36.523006 Å^3
• 极化表面积: 50.16 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: 2.04
• LOG S: -3.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6