4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)piperazine-1-carboxamide

• ChemBase编号: 780262
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C(=O)(N1CCN(Cc2cc(OCCN(C)C)ccc2)CC1)N
• Canonical SMILES: CN(CCOc1cccc(c1)CN1CCN(CC1)C(=O)N)C
• InChI: InChI=1S/C16H26N4O2/c1-18(2)10-11-22-15-5-3-4-14(12-15)13-19-6-8-20(9-7-19)16(17)21/h3-5,12H,6-11,13H2,1-2H3,(H2,17,21)
• InChIKey: KESFJUGCCSWQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)piperazine-1-carboxamide
• IUPAC传统名: 4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)piperazine-1-carboxamide
• 别名: 4-{3-[2-(dimethylamino)ethoxy]benzyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.60655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7607632
• LogD (pH = 7.4): -0.9425726
• Log P: 0.5160842
• 摩尔折射率: 88.081 cm^3
• 极化性: 34.084282 Å^3
• 极化表面积: 62.04 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: -0.31
• LOG S: -2.48
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 6