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

• ChemBase编号: 654167
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C1CCN(CC1)c1ccccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C1CCN(CC1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C25H27N3O2/c29-24-16-20(19-5-4-10-26-17-19)15-21-18-28(13-14-30-25(21)24)23-8-11-27(12-9-23)22-6-2-1-3-7-22/h1-7,10,15-17,23,29H,8-9,11-14,18H2
• InChIKey: TUXQRVJYIBNZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-phenylpiperidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(1-phenylpiperidin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(1-phenylpiperidin-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: 9.615776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1902323
• LogD (pH = 7.4): 2.9865475
• Log P: 3.4956474
• 摩尔折射率: 120.0047 cm^3
• 极化性: 47.236465 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.8
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3