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

• ChemBase编号: 371294
• 分子式: C27H29F2N3O2
• 平均质量: 465.5348664
• 单一同位素质量: 465.22278362
• SMILES: c12CN(Cc3c(c(F)ccc3)F)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: Fc1c(cccc1F)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C27H29F2N3O2/c28-24-5-1-3-21(26(24)29)18-32-13-14-34-25-7-6-20(15-22(25)19-32)17-31-11-8-27(33,9-12-31)23-4-2-10-30-16-23/h1-7,10,15-16,33H,8-9,11-14,17-19H2
• InChIKey: WLJCBNNLXISJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(2,3-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-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[4-(2,3-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): 0.20127273
• LogD (pH = 7.4): 2.5077434
• Log P: 3.2853491
• 摩尔折射率: 128.7526 cm^3
• 极化性: 49.216793 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: 3.25
• LOG S: -4.29
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5