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

• ChemBase编号: 562056
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCn2ncc(c2)C)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C20H27N3O2/c1-16-14-21-22(15-16)13-11-20(25)23-12-3-2-4-18(23)8-5-17-6-9-19(24)10-7-17/h6-7,9-10,14-15,18,24H,2-5,8,11-13H2,1H3
• InChIKey: LYOXXALZYJPHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 4-(2-{1-[3-(4-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): 3.334038
• LogD (pH = 7.4): 3.3308296
• Log P: 3.3342037
• 摩尔折射率: 110.1639 cm^3
• 极化性: 37.99135 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