1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(naphthalene-2-carbonyl)piperidine

• ChemBase编号: 821936
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H25N3O2/c1-3-26-21(13-16(2)24-26)23(28)25-12-6-9-20(15-25)22(27)19-11-10-17-7-4-5-8-18(17)14-19/h4-5,7-8,10-11,13-14,20H,3,6,9,12,15H2,1-2H3
• InChIKey: QSHVIARCYFTFBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.31348
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.079899
• LogD (pH = 7.4): 3.08001
• Log P: 3.0800114
• 摩尔折射率: 121.546 cm^3
• 极化性: 42.82076 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 3.56
• LOG S: -5.69
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3