1-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 494671
• 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)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nn(c(c1Cl)C)C)Cc1ccccc1
• InChI: InChI=1S/C19H24ClN3O2/c1-13-17(20)18(21-22(13)2)19(25)23-10-8-15(9-11-23)16(24)12-14-6-4-3-5-7-14/h3-7,15-16,24H,8-12H2,1-2H3
• InChIKey: GMHHZICQZGDMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(4-chloro-1,5-dimethyl-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): 2.7401156
• LogD (pH = 7.4): 2.7401164
• Log P: 2.7401164
• 摩尔折射率: 110.9958 cm^3
• 极化性: 37.730568 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: 1.82
• LOG S: -3.39
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4