7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 829376
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: c12CN(Cc3ncccc3)CCOc1ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccccn1
• InChI: InChI=1S/C28H33N3O2/c1-2-6-23(7-3-1)22-33-27-11-14-30(15-12-27)19-24-9-10-28-25(18-24)20-31(16-17-32-28)21-26-8-4-5-13-29-26/h1-10,13,18,27H,11-12,14-17,19-22H2
• InChIKey: FNZRVQYLGPNOTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(2-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3631792
• LogD (pH = 7.4): 2.707643
• Log P: 3.800775
• 摩尔折射率: 132.6592 cm^3
• 极化性: 51.85967 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.68
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7