3-(4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazin-1-yl)propanamide

• ChemBase编号: 335481
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(Cc2ccc(Oc3cc(c(cc3)C)C)cc2)CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1ccc(cc1)Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H29N3O2/c1-17-3-6-21(15-18(17)2)27-20-7-4-19(5-8-20)16-25-13-11-24(12-14-25)10-9-22(23)26/h3-8,15H,9-14,16H2,1-2H3,(H2,23,26)
• InChIKey: IJUSCLOREZOANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazin-1-yl)propanamide
• 别名: 3-{4-[4-(3,4-dimethylphenoxy)benzyl]piperazin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.429157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36111858
• LogD (pH = 7.4): 2.1204054
• Log P: 3.1969457
• 摩尔折射率: 109.5802 cm^3
• 极化性: 42.45867 Å^3
• 极化表面积: 58.8 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: 2.22
• LOG S: -3.77
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7