N-[2-(3,4-dimethylphenoxy)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 765297
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCCOc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H33N3O2/c1-19-5-4-6-22(17-19)27-14-12-26(13-15-27)11-9-24(28)25-10-16-29-23-8-7-20(2)21(3)18-23/h4-8,17-18H,9-16H2,1-3H3,(H,25,28)
• InChIKey: KVLJERRHRCVWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethylphenoxy)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[2-(3,4-dimethylphenoxy)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[2-(3,4-dimethylphenoxy)ethyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.825923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6483592
• LogD (pH = 7.4): 3.421876
• Log P: 4.2444525
• 摩尔折射率: 119.7154 cm^3
• 极化性: 45.62348 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.62
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8