1-[3-(2-methylphenyl)benzoyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 608822
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(C(=O)c2cc(c3c(C)cccc3)ccc2)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H23N3O/c1-16-6-2-3-10-20(16)17-7-4-8-18(14-17)22(26)25-13-5-9-19(15-25)21-11-12-23-24-21/h2-4,6-8,10-12,14,19H,5,9,13,15H2,1H3,(H,23,24)
• InChIKey: GQKBVJYQHMQIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenyl)benzoyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[3-(2-methylphenyl)benzoyl]-3-(2H-pyrazol-3-yl)piperidine
• 别名: 1-[(2'-methylbiphenyl-3-yl)carbonyl]-3-(1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8907027
• LogD (pH = 7.4): 3.89086
• Log P: 3.8908622
• 摩尔折射率: 105.4359 cm^3
• 极化性: 40.792446 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.55
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3