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

• ChemBase编号: 460634
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: c12CN(CC(C)(C)C)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1)(C)C
• InChI: InChI=1S/C25H35N3O2/c1-24(2,3)19-28-13-14-30-23-7-6-20(15-21(23)18-28)17-27-11-8-25(29,9-12-27)22-5-4-10-26-16-22/h4-7,10,15-16,29H,8-9,11-14,17-19H2,1-3H3
• InChIKey: VSIOTROGKIMTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2,2-dimethylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{[4-(2,2-dimethylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[4-(2,2-dimethylpropyl)-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: 13.787232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.12498
• LogD (pH = 7.4): 1.3307676
• Log P: 2.8977761
• 摩尔折射率: 121.8495 cm^3
• 极化性: 47.700108 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: 2.92
• LOG S: -3.32
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5