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

• ChemBase编号: 377116
• 分子式: C23H34F3N3O3
• 平均质量: 457.5295696
• 单一同位素质量: 457.25522662
• SMILES: N1(C(=O)CN(C2CCN(CC2)CC)CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: CCN1CCC(CC1)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C23H34F3N3O3/c1-4-27-11-9-19(10-12-27)28-13-21(14-29(17(2)3)22(30)15-28)31-16-18-5-7-20(8-6-18)32-23(24,25)26/h5-8,17,19,21H,4,9-16H2,1-3H3
• InChIKey: YNTOYRKZPKTAPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidin-4-yl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-ethylpiperidin-4-yl)-1-isopropyl-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 4-(1-ethyl-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): -0.6272014
• LogD (pH = 7.4): 1.4478769
• Log P: 3.4624107
• 摩尔折射率: 113.483 cm^3
• 极化性: 45.015083 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -2.45
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5