N-ethyl-6-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 638351
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C(=O)(c1cnc(N2CCN(c3ccc(cc3)F)CCC2)cc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN4O/c1-3-23(2)20(26)16-5-10-19(22-15-16)25-12-4-11-24(13-14-25)18-8-6-17(21)7-9-18/h5-10,15H,3-4,11-14H2,1-2H3
• InChIKey: GCWGOIZFLNJSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-methylpyridine-3-carboxamide
• 别名: N-ethyl-6-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.954121
• LogD (pH = 7.4): 3.0523953
• Log P: 3.0537765
• 摩尔折射率: 103.894 cm^3
• 极化性: 37.802128 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.67
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4