(2-{[4-(1-methylazepane-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 597970
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCN(Cc2c(CO)cccc2)CC1)C1N(C)CCCCC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C20H31N3O2/c1-21-10-6-2-3-9-19(21)20(25)23-13-11-22(12-14-23)15-17-7-4-5-8-18(17)16-24/h4-5,7-8,19,24H,2-3,6,9-16H2,1H3
• InChIKey: LGSSPEJTBWESRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(1-methylazepane-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(1-methylazepane-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: [2-({4-[(1-methyl-2-azepanyl)carbonyl]-1-piperazinyl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1218092
• LogD (pH = 7.4): 0.52998185
• Log P: 1.6196963
• 摩尔折射率: 101.6552 cm^3
• 极化性: 39.526592 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4