1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 607395
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C16H27N3O3/c1-18-11-14(10-17-18)4-5-15(21)19-8-3-6-16(12-19,13-20)7-9-22-2/h10-11,20H,3-9,12-13H2,1-2H3
• InChIKey: FUOUBBGJYIRQFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08731395
• LogD (pH = 7.4): 0.08741623
• Log P: 0.08741755
• 摩尔折射率: 96.5529 cm^3
• 极化性: 32.81104 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.54
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7