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

• ChemBase编号: 483509
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-16-7-5-8-17(13-16)21(23(2)3)22(27)24-11-12-25(20(26)15-24)18-9-6-10-19(14-18)28-4/h5-10,13-14,21H,11-12,15H2,1-4H3
• InChIKey: WMVKKNBPKBKPAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.295645
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6030661
• LogD (pH = 7.4): 2.0301893
• Log P: 2.205568
• 摩尔折射率: 109.0594 cm^3
• 极化性: 42.133884 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.76
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5