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

• ChemBase编号: 352836
• 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(c2cnccc2)(CC1)O
• Canonical SMILES: Fc1cc(CN2CCOc3c(C2)cc(cc3)CN2CCC(CC2)(O)c2cccnc2)cc(c1)F
• InChI: InChI=1S/C27H29F2N3O2/c28-24-13-21(14-25(29)15-24)18-32-10-11-34-26-4-3-20(12-22(26)19-32)17-31-8-5-27(33,6-9-31)23-2-1-7-30-16-23/h1-4,7,12-16,33H,5-6,8-11,17-19H2
• InChIKey: PLKOUAITWSFMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(3,5-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-({4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[4-(3,5-difluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.787231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09142003
• LogD (pH = 7.4): 2.501643
• Log P: 3.2853491
• 摩尔折射率: 128.7526 cm^3
• 极化性: 49.219086 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.45
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5