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

• ChemBase编号: 379484
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H32N4O/c1-6-17-14(4)20-22(15(17)5)12-9-19-18(23)16-7-10-21(11-8-16)13(2)3/h13,16H,6-12H2,1-5H3,(H,19,23)
• InChIKey: YJJACYKYNHYHMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.947254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4049978
• LogD (pH = 7.4): -0.086044386
• Log P: 1.971899
• 摩尔折射率: 106.6321 cm^3
• 极化性: 36.526897 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: 1.46
• LOG S: -2.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6