[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]diphenylmethanol

• ChemBase编号: 823351
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C23H25N3O2/c1-25-15-14-21(24-25)22(27)26-16-12-20(13-17-26)23(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14-15,20,28H,12-13,16-17H2,1H3
• InChIKey: SZMUHASOMCECAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]diphenylmethanol
• IUPAC传统名: [1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]diphenylmethanol
• 别名: {1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}(diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.15737
• LogD (pH = 7.4): 3.1573708
• Log P: 3.1573713
• 摩尔折射率: 120.9895 cm^3
• 极化性: 41.85757 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: 1.51
• LOG S: -3.23
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4