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

• ChemBase编号: 426422
• 分子式: C25H35FN2O2
• 平均质量: 414.5560032
• 单一同位素质量: 414.26825659
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(CC2)CCC(C)C)C)c(occ1)C
• Canonical SMILES: CC(CCN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F)C
• InChI: InChI=1S/C25H35FN2O2/c1-18(2)9-13-28-14-10-20(11-15-28)24(17-21-7-5-6-8-23(21)26)27(4)25(29)22-12-16-30-19(22)3/h5-8,12,16,18,20,24H,9-11,13-15,17H2,1-4H3
• InChIKey: SWPSJDQHOPWWBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5009859
• LogD (pH = 7.4): 2.6390405
• Log P: 4.9249735
• 摩尔折射率: 120.5384 cm^3
• 极化性: 45.775875 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.38
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7