N-[2-(2-fluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 485417
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3cnccc3)CC2)C)c(occ1)C
• Canonical SMILES: Fc1ccccc1CC(N(C(=O)c1ccoc1C)C)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C26H30FN3O2/c1-19-23(11-15-32-19)26(31)29(2)25(16-22-7-3-4-8-24(22)27)21-9-13-30(14-10-21)18-20-6-5-12-28-17-20/h3-8,11-12,15,17,21,25H,9-10,13-14,16,18H2,1-2H3
• InChIKey: ARUQWPUITDHWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(3-pyridinylmethyl)-4-piperidinyl]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): 1.1528189
• LogD (pH = 7.4): 2.9269087
• Log P: 3.820856
• 摩尔折射率: 124.5719 cm^3
• 极化性: 47.104565 Å^3
• 极化表面积: 49.58 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: 3.27
• LOG S: -3.58
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7