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

• ChemBase编号: 755096
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)C(c2cccc(c2)C)N(C)C)CC1
• InChI: InChI=1S/C21H34N4O/c1-17-6-5-7-18(14-17)19(23(2)3)20(26)22-15-21(8-9-21)16-25-12-10-24(4)11-13-25/h5-7,14,19H,8-13,15-16H2,1-4H3,(H,22,26)
• InChIKey: WLMYLDWHANJOOD-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)methyl]cyclopropyl}methyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-({1-[(4-methyl-1-piperazinyl)methyl]cyclopropyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.8123865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6688578
• LogD (pH = 7.4): 0.6733533
• Log P: 1.9684101
• 摩尔折射率: 108.0824 cm^3
• 极化性: 42.217995 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7