4-(4-cyclobutyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1-(2-fluorophenyl)piperidin-4-ol

• ChemBase编号: 380424
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: N1(Cc2cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCC1)C1CCC1
• Canonical SMILES: Fc1ccccc1N1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)C1CCC1
• InChI: InChI=1S/C24H29FN2O2/c25-21-6-1-2-7-22(21)26-12-10-24(28,11-13-26)19-8-9-23-18(16-19)17-27(14-15-29-23)20-4-3-5-20/h1-2,6-9,16,20,28H,3-5,10-15,17H2
• InChIKey: TZWAPCWCLKFFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclobutyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1-(2-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 4-(4-cyclobutyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1-(2-fluorophenyl)piperidin-4-ol
• 别名: 4-(4-cyclobutyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1-(2-fluorophenyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.986025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4002042
• LogD (pH = 7.4): 3.1389642
• Log P: 3.7126267
• 摩尔折射率: 113.7786 cm^3
• 极化性: 43.43755 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.86
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3