1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 672435
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C24H27N3O3/c1-26-15-17(14-25-26)5-10-23(28)27-11-3-4-21(16-27)24(29)20-7-6-19-13-22(30-2)9-8-18(19)12-20/h6-9,12-15,21H,3-5,10-11,16H2,1-2H3
• InChIKey: AUIDFNWAWMJFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (6-methoxy-2-naphthyl){1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• 极化性: 45.618526 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.321009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9387915
• LogD (pH = 7.4): 2.9388938
• Log P: 2.938895
• 摩尔折射率: 127.444 cm^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.5