1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 457580
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(CC1)C1CCN(CC1)C)C
• InChI: InChI=1S/C20H34N4O2/c1-4-26-14-13-24-19(15-16(2)21-24)20(25)23-11-7-18(8-12-23)17-5-9-22(3)10-6-17/h15,17-18H,4-14H2,1-3H3
• InChIKey: NIFIFHQIGOSZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-(1-methylpiperidin-4-yl)piperidine
• 别名: 1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1247447
• LogD (pH = 7.4): -0.6474514
• Log P: 1.1723788
• 摩尔折射率: 116.4594 cm^3
• 极化性: 40.045433 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.68
• LOG S: -2.42
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6