N-{1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 383739
• 分子式: C28H37FN2O4
• 平均质量: 484.6027832
• 单一同位素质量: 484.27373589
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)C3CC(OCC3)(C)C)CC2)C)c(occ1)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H37FN2O4/c1-19-23(12-15-34-19)27(33)30(4)25(17-21-7-5-6-8-24(21)29)20-9-13-31(14-10-20)26(32)22-11-16-35-28(2,3)18-22/h5-8,12,15,20,22,25H,9-11,13-14,16-18H2,1-4H3
• InChIKey: AWGZFZRRXLZGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}-2-(2-fluorophenyl)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): 3.6591048
• LogD (pH = 7.4): 3.659107
• Log P: 3.6591072
• 摩尔折射率: 134.1951 cm^3
• 极化性: 50.98136 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.81
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6