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

• ChemBase编号: 454424
• 分子式: C28H32F2N2O4
• 平均质量: 498.5614864
• 单一同位素质量: 498.23301395
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2c(c(OC)ccc2)OC)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1OC)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C28H32F2N2O4/c1-31(28(33)26-8-5-15-36-26)24(16-20-9-10-22(29)17-23(20)30)19-11-13-32(14-12-19)18-21-6-4-7-25(34-2)27(21)35-3/h4-10,15,17,19,24H,11-14,16,18H2,1-3H3
• InChIKey: GFTJQBQLOSAPID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0829227
• LogD (pH = 7.4): 3.8508155
• Log P: 4.5863276
• 摩尔折射率: 134.5994 cm^3
• 极化性: 50.98312 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.82
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7