1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 368198
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(CC1)(c1ccccc1)O)C)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-18(16(2)22(3)21-15)9-10-19(24)23-13-11-20(25,12-14-23)17-7-5-4-6-8-17/h4-8,25H,9-14H2,1-3H3
• InChIKey: YUAZVGPPHXDCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 4-phenyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4185449
• LogD (pH = 7.4): 1.4210334
• Log P: 1.4210652
• 摩尔折射率: 110.4533 cm^3
• 极化性: 37.839138 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.48
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4