2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(1-hydroxypropyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 322369
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: N1(CC(=O)N2CCC(CC2)C(O)CC)CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F)O
• InChI: InChI=1S/C25H31FN2O3/c1-2-22(29)18-11-13-28(14-12-18)25(30)17-27-15-19-7-3-6-10-23(19)31-24(16-27)20-8-4-5-9-21(20)26/h3-10,18,22,24,29H,2,11-17H2,1H3
• InChIKey: GUQDFVNCMFFOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(1-hydroxypropyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[4-(1-hydroxypropyl)piperidin-1-yl]ethanone
• 别名: 1-(1-{[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-4-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 14.955719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2397895
• LogD (pH = 7.4): 3.2879632
• Log P: 3.348539
• 摩尔折射率: 118.7794 cm^3
• 极化性: 46.081245 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4