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

• ChemBase编号: 730724
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(nn(c1)C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-18(13-21(2)20-14)19(24)22-12-4-3-5-16(22)9-6-15-7-10-17(23)11-8-15/h7-8,10-11,13,16,23H,3-6,9,12H2,1-2H3
• InChIKey: MECQZCRKLKAYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(1,3-dimethyl-1H-pyrazol-4-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): 2.8945525
• LogD (pH = 7.4): 2.891365
• Log P: 2.8947394
• 摩尔折射率: 106.1864 cm^3
• 极化性: 35.857018 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: 2.04
• LOG S: -2.75
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4