4-(1-acetylpiperidin-4-yl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 391270
• 分子式: C23H32F3N3O4
• 平均质量: 471.5130896
• 单一同位素质量: 471.23449118
• SMILES: N1(C(=O)CN(C2CCN(C(=O)C)CC2)CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C23H32F3N3O4/c1-16(2)29-13-21(32-15-18-4-6-20(7-5-18)33-23(24,25)26)12-28(14-22(29)31)19-8-10-27(11-9-19)17(3)30/h4-7,16,19,21H,8-15H2,1-3H3
• InChIKey: NOELWGHJDIIPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-acetylpiperidin-4-yl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-acetylpiperidin-4-yl)-1-isopropyl-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 4-(1-acetyl-4-piperidinyl)-1-isopropyl-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30022162
• LogD (pH = 7.4): 1.9541663
• Log P: 2.3324971
• 摩尔折射率: 113.0056 cm^3
• 极化性: 44.788998 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.06
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5