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

• ChemBase编号: 458974
• 分子式: C28H36FN3O3
• 平均质量: 481.6021432
• 单一同位素质量: 481.27407025
• SMILES: C1(Oc2c(CN(C1)CCC(=O)N1CCC(N3CC(O)CCC3)CC1)cccc2)c1c(F)cccc1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H36FN3O3/c29-25-9-3-2-8-24(25)27-20-30(18-21-6-1-4-10-26(21)35-27)15-13-28(34)31-16-11-22(12-17-31)32-14-5-7-23(33)19-32/h1-4,6,8-10,22-23,27,33H,5,7,11-20H2
• InChIKey: WKNYXGJOIYXDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 1'-{3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0745304
• LogD (pH = 7.4): 0.19186409
• Log P: 2.6700628
• 摩尔折射率: 134.9483 cm^3
• 极化性: 52.402924 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.0
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5