4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 406109
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(CC(CN(CC1)CCCC(=O)c1ccc(cc1)F)O)Cc1ccccc1
• Canonical SMILES: OC1CN(CCCC(=O)c2ccc(cc2)F)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H27FN2O2/c23-20-10-8-19(9-11-20)22(27)7-4-12-24-13-14-25(17-21(26)16-24)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,21,26H,4,7,12-17H2
• InChIKey: DGDMRRPGRVLTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-1-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-1-(4-fluorophenyl)butan-1-one
• 别名: 4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-1-(4-fluorophenyl)-1-butanone

理论计算性质

JChem

• Acid pKa: 14.509941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15213989
• LogD (pH = 7.4): 1.9377952
• Log P: 3.0320253
• 摩尔折射率: 106.1858 cm^3
• 极化性: 40.979618 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.02
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7