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

• ChemBase编号: 472119
• 分子式: C28H32F2N2O3
• 平均质量: 482.5620864
• 单一同位素质量: 482.23809933
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3cc(c(cc3)F)OC)CC2)C)c(occ1)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H32F2N2O3/c1-19-23(12-15-35-19)28(33)31(2)26(17-22-6-4-5-7-24(22)29)21-10-13-32(14-11-21)18-20-8-9-25(30)27(16-20)34-3/h4-9,12,15-16,21,26H,10-11,13-14,17-18H2,1-3H3
• InChIKey: PSWMLVFLCAOZNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6779096
• LogD (pH = 7.4): 4.4233932
• Log P: 5.023559
• 摩尔折射率: 133.4084 cm^3
• 极化性: 50.202404 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.74
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7