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

• ChemBase编号: 453402
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)C1CC1)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C1CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C27H31N3O4/c1-18-16-24(31)25(26(20-5-6-20)30(18)17-23-9-4-19(2)34-23)27(32)29-14-12-28(13-15-29)21-7-10-22(33-3)11-8-21/h4,7-11,16,20H,5-6,12-15,17H2,1-3H3
• InChIKey: KWHKDJRXWOLMIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 49.58528 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.264049
• LogD (pH = 7.4): 3.2770483
• Log P: 3.2772164
• 摩尔折射率: 134.5976 cm^3

Provided by Chembridge

• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -5.07