N-[(4-methoxyphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 741322
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H29N3O2/c1-18-4-3-5-20(16-18)25-14-12-24(13-15-25)11-10-22(26)23-17-19-6-8-21(27-2)9-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,23,26)
• InChIKey: SVXYVTMUJGRQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-(4-methoxybenzyl)-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.595683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5198094
• LogD (pH = 7.4): 2.2938364
• Log P: 3.140362
• 摩尔折射率: 110.1566 cm^3
• 极化性: 42.08789 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.45
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7