2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-6-methyl-1-[(5-methylfuran-2-yl)methyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 429484
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)C1CC1)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C1CC1)Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C28H33N3O3/c1-18-5-6-19(2)24(15-18)29-11-13-30(14-12-29)28(33)26-25(32)16-20(3)31(27(26)22-8-9-22)17-23-10-7-21(4)34-23/h5-7,10,15-16,22H,8-9,11-14,17H2,1-4H3
• InChIKey: NWCATGSNWQZLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-6-methyl-1-[(5-methylfuran-2-yl)methyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-6-methyl-1-[(5-methylfuran-2-yl)methyl]pyridin-4-one
• 别名: 2-cyclopropyl-3-{[4-(2,5-dimethylphenyl)-1-piperazinyl]carbonyl}-6-methyl-1-[(5-methyl-2-furyl)methyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.453788
• LogD (pH = 7.4): 4.46163
• Log P: 4.4617305
• 摩尔折射率: 138.2168 cm^3
• 极化性: 50.5899 Å^3
• 极化表面积: 57.0 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -6.53
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 5