1-butyl-4-({3-[1-(dimethylamino)ethyl]phenyl}methyl)piperazin-2-one

• ChemBase编号: 385992
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C1(=O)N(CCN(C1)Cc1cc(C(N(C)C)C)ccc1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C19H31N3O/c1-5-6-10-22-12-11-21(15-19(22)23)14-17-8-7-9-18(13-17)16(2)20(3)4/h7-9,13,16H,5-6,10-12,14-15H2,1-4H3
• InChIKey: SYTWEXMYRBJLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-({3-[1-(dimethylamino)ethyl]phenyl}methyl)piperazin-2-one
• IUPAC传统名: 1-butyl-4-({3-[1-(dimethylamino)ethyl]phenyl}methyl)piperazin-2-one
• 别名: 1-butyl-4-{3-[1-(dimethylamino)ethyl]benzyl}piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.454815
• LogD (pH = 7.4): 0.7329734
• Log P: 2.5433812
• 摩尔折射率: 97.167 cm^3
• 极化性: 37.815594 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.68
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7