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

• ChemBase编号: 439374
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nn(cc1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C18H22ClN3O2/c1-21-12-15(19)17(20-21)18(24)22-9-7-14(8-10-22)16(23)11-13-5-3-2-4-6-13/h2-6,12,14,16,23H,7-11H2,1H3
• InChIKey: ZLLFNFUNKIBEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5405548
• LogD (pH = 7.4): 2.540555
• Log P: 2.540555
• 摩尔折射率: 105.8461 cm^3
• 极化性: 35.973408 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: 1.36
• LOG S: -2.9
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4