7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 443918
• 分子式: C26H33F3N2O2
• 平均质量: 462.5476296
• 单一同位素质量: 462.24941297
• SMILES: c12c(OCCN(C1)CCCC(F)(F)F)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: FC(CCCN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)(F)F
• InChI: InChI=1S/C26H33F3N2O2/c27-26(28,29)11-4-12-30-15-16-32-25-8-7-22(17-23(25)19-30)18-31-13-9-24(10-14-31)33-20-21-5-2-1-3-6-21/h1-3,5-8,17,24H,4,9-16,18-20H2
• InChIKey: OCQUXRRDNMTDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30131426
• LogD (pH = 7.4): 3.4633548
• Log P: 4.726563
• 摩尔折射率: 125.3826 cm^3
• 极化性: 47.760525 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.74
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8