2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 848906
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(N1CCN(CC1)CCCCO)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: OCCCCN1CCN(CC1)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C19H31N3O2/c1-16-6-8-17(9-7-16)18(20(2)3)19(24)22-13-11-21(12-14-22)10-4-5-15-23/h6-9,18,23H,4-5,10-15H2,1-3H3
• InChIKey: SJPKZZJORCMUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
• 别名: 4-{4-[(dimethylamino)(4-methylphenyl)acetyl]-1-piperazinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8534216
• LogD (pH = 7.4): 1.0091212
• Log P: 1.492753
• 摩尔折射率: 98.9398 cm^3
• 极化性: 38.341625 Å^3
• 极化表面积: 47.02 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: 2.01
• LOG S: -3.35
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7