2-(dimethylamino)-2-(3-methylphenyl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 765139
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(N1CCN(CC1)CCN1CCCC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)CCN1CCCC1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H34N4O/c1-18-7-6-8-19(17-18)20(22(2)3)21(26)25-15-13-24(14-16-25)12-11-23-9-4-5-10-23/h6-8,17,20H,4-5,9-16H2,1-3H3
• InChIKey: NAQTXOLOIWNVGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-{4-[2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.260088
• LogD (pH = 7.4): -0.40103748
• Log P: 2.0299747
• 摩尔折射率: 108.6976 cm^3
• 极化性: 42.217995 Å^3
• 极化表面积: 30.03 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: 0
• Log P: 2.97
• LOG S: -4.35
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6