4-{2-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 724640
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C19H24ClN3O2/c1-13-17(20)18(21-22(13)2)19(25)23-12-4-3-5-15(23)9-6-14-7-10-16(24)11-8-14/h7-8,10-11,15,24H,3-6,9,12H2,1-2H3
• InChIKey: AUWXWAMXIGAQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-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): 3.9527822
• LogD (pH = 7.4): 3.9494529
• Log P: 3.9528255
• 摩尔折射率: 111.1774 cm^3
• 极化性: 37.790314 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: 2.88
• LOG S: -3.72
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4