1-({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 486232
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(c(c(CN2CCN(CC2)C)cc(c1)C)C)CN1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cc(C)cc(c1C)CN1CCN(CC1)C
• InChI: InChI=1S/C21H34N4O/c1-16-11-19(14-24-9-7-23(4)8-10-24)17(2)20(12-16)15-25-6-5-18(13-25)21(26)22-3/h11-12,18H,5-10,13-15H2,1-4H3,(H,22,26)
• InChIKey: CYIPWYVVEBISPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• 别名: 1-{2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.13139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.248638
• LogD (pH = 7.4): -1.2359157
• Log P: 1.9311846
• 摩尔折射率: 109.6217 cm^3
• 极化性: 42.135963 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.35
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5