1-butyl-4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one

• ChemBase编号: 503243
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-5-6-10-21-11-12-22(14-17(21)23)19(24)18(20(3)4)16-9-7-8-15(2)13-16/h7-9,13,18H,5-6,10-12,14H2,1-4H3
• InChIKey: IKBQLRXONUJIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-butyl-4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one
• 别名: 1-butyl-4-[(dimethylamino)(3-methylphenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.461658
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4266778
• LogD (pH = 7.4): 1.8538011
• Log P: 2.02918
• 摩尔折射率: 96.6922 cm^3
• 极化性: 37.400692 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6