3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 437446
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCc2sc(cc2)C)CC1
• Canonical SMILES: O=C(NCc1ccc(s1)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H27N3OS/c1-16-4-3-5-18(14-16)23-12-10-22(11-13-23)9-8-20(24)21-15-19-7-6-17(2)25-19/h3-7,14H,8-13,15H2,1-2H3,(H,21,24)
• InChIKey: PPXNTZYQJYVXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.668569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.29327
• LogD (pH = 7.4): 3.0654657
• Log P: 3.8567755
• 摩尔折射率: 105.6396 cm^3
• 极化性: 39.975494 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6