{4-[2-methyl-2-(piperidin-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 393298
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c12CN(CC(N3CCCCC3)(C)C)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,21-8-4-3-5-9-21)15-20-10-11-23-18-7-6-16(14-22)12-17(18)13-20/h6-7,12,22H,3-5,8-11,13-15H2,1-2H3
• InChIKey: HQXSBGNTPPFQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-methyl-2-(piperidin-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[2-methyl-2-(piperidin-1-yl)propyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: [4-(2-methyl-2-piperidin-1-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.991471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1771826
• LogD (pH = 7.4): 0.17931363
• Log P: 2.384259
• 摩尔折射率: 95.1289 cm^3
• 极化性: 37.15822 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.8
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4