2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 324401
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H27N3O3/c1-16-11-17(2)27(25-16)15-23(28)26-10-4-5-21(14-26)24(29)20-7-6-19-13-22(30-3)9-8-18(19)12-20/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3
• InChIKey: YKTNRFQHZKEVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}(6-methoxy-2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.320244
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6629755
• LogD (pH = 7.4): 2.665461
• Log P: 2.6654928
• 摩尔折射率: 127.3612 cm^3
• 极化性: 45.540096 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.88
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4