4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 467420
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCCn1nc(cc1C)C)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-17-15-18(2)25(23-17)12-6-9-22(27)24-13-10-20(11-14-24)21(26)16-19-7-4-3-5-8-19/h3-5,7-8,15,20-21,26H,6,9-14,16H2,1-2H3
• InChIKey: KGIXDPMZVQUBFS-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-2-phenylethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]butan-1-one
• 别名: 1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2246041
• LogD (pH = 7.4): 2.2276273
• Log P: 2.227666
• 摩尔折射率: 119.4373 cm^3
• 极化性: 41.532017 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: 2.85
• LOG S: -4.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7