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

• ChemBase编号: 865634
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)[C@H]2NCCCC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)[C@@H]1CCCCN1
• InChI: InChI=1S/C20H23N3O3/c24-18-11-15(14-4-3-6-21-12-14)10-16-13-23(8-9-26-19(16)18)20(25)17-5-1-2-7-22-17/h3-4,6,10-12,17,22,24H,1-2,5,7-9,13H2/t17-/m0/s1
• InChIKey: ZYCCVOXGUBPXFY-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.678826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5573387
• LogD (pH = 7.4): 0.013781972
• Log P: 1.1691272
• 摩尔折射率: 98.3479 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: 0.97
• LOG S: -2.6
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2