1-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 646752
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C19H25N3O2/c1-2-17-16(13-20-21-17)19(24)22-10-8-15(9-11-22)18(23)12-14-6-4-3-5-7-14/h3-7,13,15,18,23H,2,8-12H2,1H3,(H,20,21)
• InChIKey: TYGOCHDXQFOVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 11.533129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2587318
• LogD (pH = 7.4): 2.2588563
• Log P: 2.25889
• 摩尔折射率: 95.4157 cm^3
• 极化性: 35.87617 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.01
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5