N,2-dimethyl-N-(1-{1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide

• ChemBase编号: 348944
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(=O)[nH]c4c(c3)cccc4)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)Cc1cc2ccccc2[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C30H33N3O3/c1-21-26(14-17-36-21)30(35)32(2)28(18-22-8-4-3-5-9-22)23-12-15-33(16-13-23)20-25-19-24-10-6-7-11-27(24)31-29(25)34/h3-11,14,17,19,23,28H,12-13,15-16,18,20H2,1-2H3,(H,31,34)
• InChIKey: QFJOSCAGPGSOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(1-{1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(1-{1-[(2-oxo-1H-quinolin-3-yl)methyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• 别名: N,2-dimethyl-N-(1-{1-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4-piperidinyl}-2-phenylethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.555733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4870101
• LogD (pH = 7.4): 3.229141
• Log P: 4.401852
• 摩尔折射率: 145.0495 cm^3
• 极化性: 54.180786 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.6
• 极化表面积: 69.55 Å^2
• 可自由旋转的化学键: 7