(2S)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-hydroxy-2-phenylethan-1-one

• ChemBase编号: 599993
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)[C@H](c1ccccc1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)[C@H](c1ccccc1)O
• InChI: InChI=1S/C20H23FN2O2/c21-18-9-7-16(8-10-18)15-22-11-4-12-23(14-13-22)20(25)19(24)17-5-2-1-3-6-17/h1-3,5-10,19,24H,4,11-15H2/t19-/m0/s1
• InChIKey: GKZISOVVWBPBCJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-hydroxy-2-phenylethan-1-one
• IUPAC传统名: (2S)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-hydroxy-2-phenylethanone
• 别名: (1S)-2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.451245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60878503
• LogD (pH = 7.4): 2.0981627
• Log P: 2.3104994
• 摩尔折射率: 96.0639 cm^3
• 极化性: 36.923145 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.95
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4