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

• ChemBase编号: 557255
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c1-3-18-14-21(25(2)24-18)23(28)26-13-7-10-17(15-26)22(27)20-12-6-9-16-8-4-5-11-19(16)20/h4-6,8-9,11-12,14,17H,3,7,10,13,15H2,1-2H3
• InChIKey: NCSQPALKPCQFDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.176
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.423645
• LogD (pH = 7.4): 3.4237382
• Log P: 3.4237394
• 摩尔折射率: 121.4243 cm^3
• 极化性: 42.822964 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: -5.48
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3