1-[5-(4,4-diphenylpiperidine-1-carbonyl)-1H-pyrazol-3-yl]ethan-1-one

• ChemBase编号: 491500
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC(CC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCC(CC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-17(27)20-16-21(25-24-20)22(28)26-14-12-23(13-15-26,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16H,12-15H2,1H3,(H,24,25)
• InChIKey: UDJBFQCLXNYZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4,4-diphenylpiperidine-1-carbonyl)-1H-pyrazol-3-yl]ethan-1-one
• IUPAC传统名: 1-[5-(4,4-diphenylpiperidine-1-carbonyl)-1H-pyrazol-3-yl]ethanone
• 别名: 1-{5-[(4,4-diphenylpiperidin-1-yl)carbonyl]-1H-pyrazol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 7.838049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1420205
• LogD (pH = 7.4): 3.0127754
• Log P: 3.1439614
• 摩尔折射率: 120.3756 cm^3
• 极化性: 41.387016 Å^3
• 极化表面积: 66.06 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: 1.86
• LOG S: -3.51
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4