2-(4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 590123
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cn(nc1C)CCO
• InChI: InChI=1S/C16H29N3O3/c1-14-15(11-19(17-14)7-8-20)10-18-6-3-4-16(12-18,13-21)5-9-22-2/h11,20-21H,3-10,12-13H2,1-2H3
• InChIKey: ISIMAVRQOUNGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.901673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.98466
• LogD (pH = 7.4): -1.2137314
• Log P: -0.252644
• 摩尔折射率: 98.4552 cm^3
• 极化性: 33.655247 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: 0.08
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 8