N-[2-(2,4-difluorophenyl)-1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 459569
• 分子式: C28H32F2N2O3
• 平均质量: 482.5620864
• 单一同位素质量: 482.23809933
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2cc(c(c(c2)C)O)C)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C28H32F2N2O3/c1-18-13-20(14-19(2)27(18)33)17-32-10-8-21(9-11-32)25(15-22-6-7-23(29)16-24(22)30)31(3)28(34)26-5-4-12-35-26/h4-7,12-14,16,21,25,33H,8-11,15,17H2,1-3H3
• InChIKey: HYGLDJXVLSLLPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(4-hydroxy-3,5-dimethylbenzyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

理论计算性质

JChem

• 极化性: 50.05967 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 10.22549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5773816
• LogD (pH = 7.4): 4.272174
• Log P: 5.4097915
• 摩尔折射率: 133.7363 cm^3

Provided by Chembridge

• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.91