1-[1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 314933
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cc(nn1C)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-26-22(17-21(25-26)19-10-6-3-7-11-19)24(29)27-14-12-20(13-15-27)23(28)16-18-8-4-2-5-9-18/h2-11,17,20,23,28H,12-16H2,1H3
• InChIKey: PMMJHATYNSEBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(2-methyl-5-phenylpyrazole-3-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(1-methyl-3-phenyl-1H-pyrazol-5-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): 3.503723
• LogD (pH = 7.4): 3.5037367
• Log P: 3.5037367
• 摩尔折射率: 126.055 cm^3
• 极化性: 45.0047 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.81
• LOG S: -3.58
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5