1-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 381572
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(CC1)N1CCCC(C1)O)C
• InChI: InChI=1S/C19H32N4O3/c1-3-26-12-11-23-18(13-15(2)20-23)19(25)21-9-6-16(7-10-21)22-8-4-5-17(24)14-22/h13,16-17,24H,3-12,14H2,1-2H3
• InChIKey: UXLXHWFMNPDBBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.412844
• LogD (pH = 7.4): -1.9036384
• Log P: -0.13742931
• 摩尔折射率: 113.0489 cm^3
• 极化性: 38.845703 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.6
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6