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

• ChemBase编号: 411886
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: c12CN(Cc3ccc(N(C)C)cc3)CCOc1ccc(c2)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C25H35N3O2/c1-26(2)24-8-5-20(6-9-24)15-28-12-13-30-25-10-7-21(14-23(25)18-28)16-27-11-3-4-22(17-27)19-29/h5-10,14,22,29H,3-4,11-13,15-19H2,1-2H3
• InChIKey: QISSKLUXUGCECC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6217632
• LogD (pH = 7.4): 1.6770623
• Log P: 3.179577
• 摩尔折射率: 125.1223 cm^3
• 极化性: 47.90362 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.42
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5