4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one

• ChemBase编号: 753328
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H31N3O2/c1-4-8-18(14-22)9-6-10-20(13-18)17(23)7-5-11-21-16(3)12-15(2)19-21/h12,22H,4-11,13-14H2,1-3H3
• InChIKey: SZZJWPBRTUFEOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one
• 别名: {1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.07047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5747482
• LogD (pH = 7.4): 1.5777714
• Log P: 1.5778102
• 摩尔折射率: 103.8456 cm^3
• 极化性: 35.700912 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.69
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7