2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 508867
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)C(=O)c1ccc[nH]1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-15-6-4-7-16(14-15)18(22(2)3)20(26)24-12-10-23(11-13-24)19(25)17-8-5-9-21-17/h4-9,14,18,21H,10-13H2,1-3H3
• InChIKey: SUYGAWIDECWIFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.757104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2058955
• LogD (pH = 7.4): 1.3867906
• Log P: 1.6864867
• 摩尔折射率: 102.7155 cm^3
• 极化性: 38.96599 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.12
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4