4-(piperidine-4-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 773472
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)C2CCNCC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)C1CCNCC1
• InChI: InChI=1S/C20H23N3O3/c24-18-11-16(15-2-1-5-22-12-15)10-17-13-23(8-9-26-19(17)18)20(25)14-3-6-21-7-4-14/h1-2,5,10-12,14,21,24H,3-4,6-9,13H2
• InChIKey: PTYZIVVDDULTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidine-4-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(piperidine-4-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(piperidin-4-ylcarbonyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.496669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.238902
• LogD (pH = 7.4): -1.5176145
• Log P: 0.22219409
• 摩尔折射率: 98.7579 cm^3
• 极化性: 39.50401 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.49
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2