1-(3-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 455439
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H23NO3/c1-13(19)15-5-2-4-14(10-15)11-17-8-3-6-16(20,12-18)7-9-17/h2,4-5,10,18,20H,3,6-9,11-12H2,1H3
• InChIKey: FRLQZZSQTGSIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.833845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7246324
• LogD (pH = 7.4): 0.003534868
• Log P: 0.5413791
• 摩尔折射率: 79.5543 cm^3
• 极化性: 30.826485 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -0.25
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4