3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 720513
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H29N3O3/c1-13-15(14(2)19-18-13)5-6-16(22)20-9-4-7-17(11-20,12-21)8-10-23-3/h21H,4-12H2,1-3H3,(H,18,19)
• InChIKey: RLUKKASADNVKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
• 别名: [1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.824722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.291246
• LogD (pH = 7.4): 0.29462963
• Log P: 0.29467297
• 摩尔折射率: 91.0781 cm^3
• 极化性: 34.57019 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.8
• LOG S: -2.24
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7