ethyl 4-{7-[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidine-1-carboxylate

• ChemBase编号: 382025
• 分子式: C28H36FN3O4
• 平均质量: 497.6015432
• 单一同位素质量: 497.26898487
• SMILES: N1(C(=O)OCC)CCC(N2Cc3cc(C4(CCN(c5c(F)cccc5)CC4)O)ccc3OCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H36FN3O4/c1-2-35-27(33)31-13-9-23(10-14-31)32-17-18-36-26-8-7-22(19-21(26)20-32)28(34)11-15-30(16-12-28)25-6-4-3-5-24(25)29/h3-8,19,23,34H,2,9-18,20H2,1H3
• InChIKey: FNHJLZWFBCDNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{7-[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{7-[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[7-[1-(2-fluorophenyl)-4-hydroxy-4-piperidinyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.986024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1335804
• LogD (pH = 7.4): 2.7293177
• Log P: 3.032293
• 摩尔折射率: 138.0609 cm^3
• 极化性: 52.72832 Å^3
• 极化表面积: 65.48 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: 3.95
• LOG S: -7.0
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 3