(2E)-N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 864926
• 分子式: C29H35N3O2S
• 平均质量: 489.6721
• 单一同位素质量: 489.24499838
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)/C=C/c3sccc3)ccc2)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C29H35N3O2S/c1-23-7-3-11-28(24(23)2)32-17-15-31(16-18-32)22-25-8-4-9-26(21-25)34-19-6-14-30-29(33)13-12-27-10-5-20-35-27/h3-5,7-13,20-21H,6,14-19,22H2,1-2H3,(H,30,33)/b13-12+
• InChIKey: ZYMPHCRBQHOVBK-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.451446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6624813
• LogD (pH = 7.4): 5.3770814
• Log P: 5.8761897
• 摩尔折射率: 147.26 cm^3
• 极化性: 55.61545 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.91
• LOG S: -7.19
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10