3-[4-(3-methylphenyl)piperazin-1-yl]-N-(1-propanoylazepan-3-yl)propanamide

• ChemBase编号: 585063
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)CC)CC(NC(=O)CCN2CCN(c3cc(ccc3)C)CC2)CCCC1
• Canonical SMILES: CCC(=O)N1CCCCC(C1)NC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C23H36N4O2/c1-3-23(29)27-11-5-4-8-20(18-27)24-22(28)10-12-25-13-15-26(16-14-25)21-9-6-7-19(2)17-21/h6-7,9,17,20H,3-5,8,10-16,18H2,1-2H3,(H,24,28)
• InChIKey: ONWWLLASCFJNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(1-propanoylazepan-3-yl)propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(1-propanoylazepan-3-yl)propanamide
• 别名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(1-propionylazepan-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.806312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10454826
• LogD (pH = 7.4): 1.6658555
• Log P: 2.429768
• 摩尔折射率: 117.8102 cm^3
• 极化性: 45.18394 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.07
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6