1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 701227
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCCN(CC1)c1ccc(cc1)F)O
• InChI: InChI=1S/C20H23FN2O3/c1-26-18-9-3-15(4-10-18)19(24)20(25)23-12-2-11-22(13-14-23)17-7-5-16(21)6-8-17/h3-10,19,24H,2,11-14H2,1H3
• InChIKey: DODYZDYHRSAFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
• 别名: 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.457911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2957428
• LogD (pH = 7.4): 2.3191645
• Log P: 2.3194754
• 摩尔折射率: 98.413 cm^3
• 极化性: 37.238884 Å^3
• 极化表面积: 53.01 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: 2.48
• LOG S: -3.93
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4