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

• ChemBase编号: 315837
• 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)N(Cc2cscc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C20H27N3OS/c1-17-4-3-5-19(14-17)23-11-9-22(10-12-23)8-6-20(24)21(2)15-18-7-13-25-16-18/h3-5,7,13-14,16H,6,8-12,15H2,1-2H3
• InChIKey: RTSNFIBICSYINB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6831278
• LogD (pH = 7.4): 2.4571352
• Log P: 3.3021512
• 摩尔折射率: 105.6959 cm^3
• 极化性: 40.05358 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.06
• LOG S: -4.42
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6