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

• ChemBase编号: 480652
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-22-7-4-18(5-8-22)23-9-10-25-20-17(14-23)11-16(12-19(20)24)15-3-2-6-21-13-15/h2-3,6,11-13,18,24H,4-5,7-10,14H2,1H3
• InChIKey: QISLCGMOUXHDGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.737564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4070368
• LogD (pH = 7.4): -0.0114957085
• Log P: 1.2783128
• 摩尔折射率: 99.5062 cm^3
• 极化性: 39.851776 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 1.7
• LOG S: -2.12
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 2