4-[(3,4-difluorophenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 431272
• 分子式: C27H29F2N3O2
• 平均质量: 465.5348664
• 单一同位素质量: 465.22278362
• SMILES: c12CN(Cc3cc(c(cc3)F)F)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C27H29F2N3O2/c28-25-5-3-21(15-26(25)29)18-32-12-13-33-27-6-4-20(14-22(27)19-32)17-31-10-7-23(8-11-31)34-24-2-1-9-30-16-24/h1-6,9,14-16,23H,7-8,10-13,17-19H2
• InChIKey: LOYQQRPVSLIQRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8165667
• LogD (pH = 7.4): 3.24868
• Log P: 3.9712589
• 摩尔折射率: 128.5103 cm^3
• 极化性: 49.280354 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.92
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6