4-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperazine-1-carboxamide

• ChemBase编号: 688055
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CCN(Cc2cc(c(cc2)OCC=C(C)C)OCC)CC1)N
• Canonical SMILES: CCOc1cc(ccc1OCC=C(C)C)CN1CCN(CC1)C(=O)N
• InChI: InChI=1S/C19H29N3O3/c1-4-24-18-13-16(5-6-17(18)25-12-7-15(2)3)14-21-8-10-22(11-9-21)19(20)23/h5-7,13H,4,8-12,14H2,1-3H3,(H2,20,23)
• InChIKey: XRLPGNPVSLVABW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.436738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1606517
• LogD (pH = 7.4): 2.0216138
• Log P: 2.0578225
• 摩尔折射率: 100.3919 cm^3
• 极化性: 38.51833 Å^3
• 极化表面积: 68.03 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: 2.06
• LOG S: -3.49
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 7