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

• ChemBase编号: 790456
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCn2nccc2)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCn1cccn1
• InChI: InChI=1S/C19H25N3O2/c23-18-9-6-16(7-10-18)5-8-17-4-1-2-14-22(17)19(24)11-15-21-13-3-12-20-21/h3,6-7,9-10,12-13,17,23H,1-2,4-5,8,11,14-15H2
• InChIKey: JHSMNCSCMOJEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-(2-{1-[3-(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): 2.8206046
• LogD (pH = 7.4): 2.817408
• Log P: 2.8207822
• 摩尔折射率: 105.1227 cm^3
• 极化性: 36.2275 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: 2.76
• LOG S: -3.37
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6