[1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)azepan-2-yl]methanol

• ChemBase编号: 834161
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1Cc1ccccc1OCCN1CCN(CC1)C
• InChI: InChI=1S/C21H35N3O2/c1-22-11-13-23(14-12-22)15-16-26-21-9-5-4-7-19(21)17-24-10-6-2-3-8-20(24)18-25/h4-5,7,9,20,25H,2-3,6,8,10-18H2,1H3
• InChIKey: ULIYXTZXOJTTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)azepan-2-yl]methanol
• IUPAC传统名: [1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)azepan-2-yl]methanol
• 别名: (1-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}azepan-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.112083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5109477
• LogD (pH = 7.4): -0.099298835
• Log P: 2.2873352
• 摩尔折射率: 107.8386 cm^3
• 极化性: 42.378273 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.63
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7