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

• ChemBase编号: 510421
• 分子式: C27H29F2N3O2
• 平均质量: 465.5348664
• 单一同位素质量: 465.22278362
• SMILES: c12CN(Cc3c(ccc(c3)F)F)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1)F
• InChI: InChI=1S/C27H29F2N3O2/c28-24-4-5-25(29)21(15-24)18-32-12-13-34-26-6-3-20(14-22(26)19-32)17-31-10-7-27(33,8-11-31)23-2-1-9-30-16-23/h1-6,9,14-16,33H,7-8,10-13,17-19H2
• InChIKey: XBKOZPJETGYSGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.32
• LOG S: -4.26
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.21100645
• LogD (pH = 7.4): 2.5082164
• Log P: 3.2853491
• 摩尔折射率: 128.7526 cm^3
• 极化性: 49.219364 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
• Acid pKa: 13.787231
• 质子受体: 5
• 质子供体: 1