N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 351688
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O3/c1-16-12-19(26)13-21(28-16)22(27)24(2)14-17-6-5-10-25(15-17)11-9-18-7-3-4-8-20(18)23/h3-4,7-8,12-13,17H,5-6,9-11,14-15H2,1-2H3
• InChIKey: UCVMOYXJMDDVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxopyran-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30785564
• LogD (pH = 7.4): 2.0684175
• Log P: 2.746088
• 摩尔折射率: 110.4298 cm^3
• 极化性: 40.941933 Å^3
• 极化表面积: 49.85 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: 1.99
• LOG S: -3.72
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6