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

• ChemBase编号: 760484
• 分子式: C30H31FN4O2
• 平均质量: 498.5911432
• 单一同位素质量: 498.24310447
• SMILES: n1c(c(nc2c1cccc2)C)CN1Cc2cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C30H31FN4O2/c1-21-27(33-26-8-4-3-7-25(26)32-21)20-34-16-17-37-29-11-10-23(18-22(29)19-34)30(36)12-14-35(15-13-30)28-9-5-2-6-24(28)31/h2-11,18,36H,12-17,19-20H2,1H3
• InChIKey: BFFWTOUJIZTTQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1898081
• LogD (pH = 7.4): 4.031349
• Log P: 4.0656414
• 摩尔折射率: 142.0407 cm^3
• 极化性: 55.7286 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -7.0
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4