N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]furan-3-carboxamide

• ChemBase编号: 348418
• 分子式: C28H27ClFN3O3
• 平均质量: 507.9836832
• 单一同位素质量: 507.17249764
• SMILES: c1(c(CN(C(=O)c2cocc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1ccoc1)CCc1ccc(cc1)F
• InChI: InChI=1S/C28H27ClFN3O3/c29-23-4-3-20-15-22(27(31-26(20)16-23)32-12-8-25(34)9-13-32)17-33(28(35)21-10-14-36-18-21)11-7-19-1-5-24(30)6-2-19/h1-6,10,14-16,18,25,34H,7-9,11-13,17H2
• InChIKey: PSBRAVRZKVWMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]furan-3-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]furan-3-carboxamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0211954
• LogD (pH = 7.4): 5.073345
• Log P: 5.0740533
• 摩尔折射率: 138.8323 cm^3
• 极化性: 53.111088 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.08
• LOG S: -7.48
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7