1-(4-methoxyphenyl)-4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butane-1,4-dione

• ChemBase编号: 753642
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCC(=O)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(2)25-14-12-23-22(25)18-5-4-13-24(15-18)21(27)11-10-20(26)17-6-8-19(28-3)9-7-17/h6-9,12,14,16,18H,4-5,10-11,13,15H2,1-3H3
• InChIKey: DTWHLLYNFOMONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butane-1,4-dione
• IUPAC传统名: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.144655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6106758
• LogD (pH = 7.4): 2.238347
• Log P: 2.2657578
• 摩尔折射率: 108.5347 cm^3
• 极化性: 41.804417 Å^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.17