4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 506633
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)CCCn1nc(cc1C)C)O)C
• InChI: InChI=1S/C19H33N3O2/c1-14(2)12-18(23)17-7-10-21(11-8-17)19(24)6-5-9-22-16(4)13-15(3)20-22/h13-14,17-18,23H,5-12H2,1-4H3
• InChIKey: ZOGABMUGRLDAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]butan-1-one
• 别名: 1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8223879
• LogD (pH = 7.4): 1.825411
• Log P: 1.8254497
• 摩尔折射率: 108.4919 cm^3
• 极化性: 37.541016 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: 2.71
• LOG S: -3.96
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7