N-[2-(2-fluorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 708553
• 分子式: C29H35FN2O4
• 平均质量: 494.5976032
• 单一同位素质量: 494.25808583
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3cc(OCCO)ccc3)CC2)C)c(occ1)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C29H35FN2O4/c1-21-26(12-16-35-21)29(34)31(2)28(19-24-7-3-4-9-27(24)30)23-10-13-32(14-11-23)20-22-6-5-8-25(18-22)36-17-15-33/h3-9,12,16,18,23,28,33H,10-11,13-15,17,19-20H2,1-2H3
• InChIKey: KQEPUFOYSUCQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}ethyl)-N,2-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.326482
• LogD (pH = 7.4): 3.0799665
• Log P: 4.1907554
• 摩尔折射率: 139.4843 cm^3
• 极化性: 52.98997 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.63
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 10