1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 551295
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCn2nccc2C)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCn1nccc1C
• InChI: InChI=1S/C20H27N3O2/c1-16-11-13-21-23(16)15-12-20(25)22-14-3-2-4-18(22)8-5-17-6-9-19(24)10-7-17/h6-7,9-11,13,18,24H,2-5,8,12,14-15H2,1H3
• InChIKey: BNESVRYVIHKMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 4-(2-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0199163
• LogD (pH = 7.4): 3.0169663
• Log P: 3.0203435
• 摩尔折射率: 110.2724 cm^3
• 极化性: 37.990013 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.86
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6