3-(6-methoxynaphthalene-2-carbonyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 356062
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C22H23N3O3/c1-14-10-20(24-23-14)22(27)25-9-3-4-18(13-25)21(26)17-6-5-16-12-19(28-2)8-7-15(16)11-17/h5-8,10-12,18H,3-4,9,13H2,1-2H3,(H,23,24)
• InChIKey: DOFXMDPYTOLIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine
• 别名: (6-methoxy-2-naphthyl){1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 10.902251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9758894
• LogD (pH = 7.4): 2.975763
• Log P: 2.9758966
• 摩尔折射率: 108.3533 cm^3
• 极化性: 41.726936 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.02
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3