[3-(2-methoxyethyl)-1-(trimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 728952
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)c(nn(c1C)C)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H27N3O3/c1-12-14(13(2)18(3)17-12)15(21)19-8-5-6-16(10-19,11-20)7-9-22-4/h20H,5-11H2,1-4H3
• InChIKey: YASXRVFHQARHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-(trimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-(trimethylpyrazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0068716905
• LogD (pH = 7.4): -0.0063911453
• Log P: -0.0063850055
• 摩尔折射率: 97.6417 cm^3
• 极化性: 32.453773 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.38
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5