2-(dimethylamino)-2-(3-methylphenyl)-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 493977
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C2(CNC(=O)C(c3cc(ccc3)C)N(C)C)CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C22H36N4O/c1-18-8-7-9-19(16-18)20(24(2)3)21(27)23-17-22(10-5-6-11-22)26-14-12-25(4)13-15-26/h7-9,16,20H,5-6,10-15,17H2,1-4H3,(H,23,27)
• InChIKey: SOSZHFBWAQWALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{[1-(4-methyl-1-piperazinyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.7872305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8157146
• LogD (pH = 7.4): 1.4057742
• Log P: 2.6789718
• 摩尔折射率: 112.5627 cm^3
• 极化性: 44.062973 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6