1-{2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl}azepane

• ChemBase编号: 855517
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: N1(CC(N(CC1)CCN1CCCCCC1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)CCN1CCCCCC1
• InChI: InChI=1S/C20H33N3/c1-18-7-9-20(10-8-18)23-16-15-22(19(2)17-23)14-13-21-11-5-3-4-6-12-21/h7-10,19H,3-6,11-17H2,1-2H3
• InChIKey: JFCPRFGTZARECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl}azepane
• IUPAC传统名: 1-{2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl}azepane
• 别名: 1-{2-[2-methyl-4-(4-methylphenyl)-1-piperazinyl]ethyl}azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57484627
• LogD (pH = 7.4): 1.7138128
• Log P: 4.171985
• 摩尔折射率: 100.7588 cm^3
• 极化性: 38.821762 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.72
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4