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

• ChemBase编号: 684900
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C1CCNCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C19H23N3O2/c23-18-11-15(14-2-1-5-21-12-14)10-16-13-22(8-9-24-19(16)18)17-3-6-20-7-4-17/h1-2,5,10-12,17,20,23H,3-4,6-9,13H2
• InChIKey: FMOQRCZEZKQCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(piperidin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-piperidin-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: 9.510344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8594484
• LogD (pH = 7.4): -1.2874986
• Log P: 0.50890803
• 摩尔折射率: 94.2115 cm^3
• 极化性: 38.006054 Å^3
• 极化表面积: 57.62 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: 1.31
• LOG S: -1.68
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 2