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

• ChemBase编号: 424819
• 分子式: C27H29F2N3O2
• 平均质量: 465.5348664
• 单一同位素质量: 465.22278362
• SMILES: c12CN(Cc3cc(cc(c3)F)F)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: Fc1cc(CN2CCOc3c(C2)cc(cc3)CN2CCC(CC2)Oc2cccnc2)cc(c1)F
• InChI: InChI=1S/C27H29F2N3O2/c28-23-13-21(14-24(29)15-23)18-32-10-11-33-27-4-3-20(12-22(27)19-32)17-31-8-5-25(6-9-31)34-26-2-1-7-30-16-26/h1-4,7,12-16,25H,5-6,8-11,17-19H2
• InChIKey: IOMKFDHCYNVZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-difluorophenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,5-difluorophenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,5-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): 0.83874613
• LogD (pH = 7.4): 3.2501183
• Log P: 3.9712589
• 摩尔折射率: 128.5103 cm^3
• 极化性: 49.2825 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: 4.78
• LOG S: -3.96
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6