1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 605642
• 分子式: C17H19ClFN3O2
• 平均质量: 351.8030632
• 单一同位素质量: 351.11498276
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C17H19ClFN3O2/c1-11-14(18)15(20-21(11)2)16(23)22-9-7-17(24,8-10-22)12-3-5-13(19)6-4-12/h3-6,24H,7-10H2,1-2H3
• InChIKey: LQZOAAAQLCZWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9975572
• LogD (pH = 7.4): 1.9975579
• Log P: 1.997558
• 摩尔折射率: 101.8586 cm^3
• 极化性: 33.864777 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.04
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2