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

• ChemBase编号: 332004
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: c12CN(Cc3cc(c(cc3)C)C)CCOc1ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H32N2O2/c1-18-3-4-20(13-19(18)2)16-26-11-12-28-24-6-5-21(14-22(24)17-26)15-25-9-7-23(27)8-10-25/h3-6,13-14,23,27H,7-12,15-17H2,1-2H3
• InChIKey: WNVGFRMXTQMMPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90659493
• LogD (pH = 7.4): 2.4141338
• Log P: 3.5962186
• 摩尔折射率: 116.0569 cm^3
• 极化性: 44.77386 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: 3.62
• LOG S: -3.31
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4