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

• ChemBase编号: 389587
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1[nH]nc(c1C)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-17-22(20-10-6-3-7-11-20)25-26-23(17)24(29)27-14-12-19(13-15-27)21(28)16-18-8-4-2-5-9-18/h2-11,19,21,28H,12-16H2,1H3,(H,25,26)
• InChIKey: ZXEXUAICDFYYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(4-methyl-5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 10.717436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8934622
• LogD (pH = 7.4): 3.8932781
• Log P: 3.8934822
• 摩尔折射率: 115.8802 cm^3
• 极化性: 45.008858 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: 2.42
• LOG S: -4.11
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5