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

• ChemBase编号: 432168
• 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(N2CCC(CC2)O)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(CC1)N1CCC(CC1)O)C
• InChI: InChI=1S/C19H32N4O3/c1-3-26-13-12-23-18(14-15(2)20-23)19(25)22-8-4-16(5-9-22)21-10-6-17(24)7-11-21/h14,16-17,24H,3-13H2,1-2H3
• InChIKey: KBGOSHDMODGKAH-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-4-ol
• IUPAC传统名: 1-{1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8235977
• LogD (pH = 7.4): -2.257755
• Log P: -0.59483224
• 摩尔折射率: 113.2697 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: -1.06
• LOG S: -2.26
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6