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

• ChemBase编号: 735038
• 分子式: C23H32F3N3O4
• 平均质量: 471.5130896
• 单一同位素质量: 471.23449118
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C23H32F3N3O4/c1-16(2)29-13-20(32-15-17-4-6-19(7-5-17)33-23(24,25)26)12-28(14-21(29)30)22(31)18-8-10-27(3)11-9-18/h4-7,16,18,20H,8-15H2,1-3H3
• InChIKey: PMISPLGFPGUKGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.420008
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28977805
• LogD (pH = 7.4): 1.3884119
• Log P: 2.7923167
• 摩尔折射率: 113.2808 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: 3.84
• LOG S: -2.12
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5