N-[2-(2,4-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 349331
• 分子式: C28H30F2N2O3
• 平均质量: 480.5462064
• 单一同位素质量: 480.22244927
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2cc3c(OCC3)cc2)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H30F2N2O3/c1-31(28(33)27-3-2-13-34-27)25(16-21-5-6-23(29)17-24(21)30)20-8-11-32(12-9-20)18-19-4-7-26-22(15-19)10-14-35-26/h2-7,13,15,17,20,25H,8-12,14,16,18H2,1H3
• InChIKey: JQIWPYDABQICDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8863962
• LogD (pH = 7.4): 3.6327605
• Log P: 4.7838874
• 摩尔折射率: 131.4458 cm^3
• 极化性: 49.481724 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.25
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7