N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-3-methylthiophene-2-carboxamide

• ChemBase编号: 430484
• 分子式: C27H33N3O3S
• 平均质量: 479.63422
• 单一同位素质量: 479.22426293
• SMILES: c1(C(=O)NCCOc2c(ccc(c2)CN2CCN(c3c(C)cccc3)CC2)OC)c(ccs1)C
• Canonical SMILES: COc1ccc(cc1OCCNC(=O)c1sccc1C)CN1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C27H33N3O3S/c1-20-6-4-5-7-23(20)30-14-12-29(13-15-30)19-22-8-9-24(32-3)25(18-22)33-16-11-28-27(31)26-21(2)10-17-34-26/h4-10,17-18H,11-16,19H2,1-3H3,(H,28,31)
• InChIKey: HOKPAVZIXDSQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-3-methylthiophene-2-carboxamide
• 别名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)-1-piperazinyl]methyl}phenoxy)ethyl]-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.767783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2616315
• LogD (pH = 7.4): 4.8539724
• Log P: 5.1533012
• 摩尔折射率: 139.1121 cm^3
• 极化性: 52.559258 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -6.46
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8