N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-methylthiophene-2-carboxamide

• ChemBase编号: 825904
• 分子式: C28H35N3O2S
• 平均质量: 477.6614
• 单一同位素质量: 477.24499838
• SMILES: c1(C(=O)NCCCOc2cc(CN3CCN(c4c(c(ccc4)C)C)CC3)ccc2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C28H35N3O2S/c1-21-7-4-10-26(23(21)3)31-15-13-30(14-16-31)20-24-8-5-9-25(19-24)33-17-6-12-29-28(32)27-22(2)11-18-34-27/h4-5,7-11,18-19H,6,12-17,20H2,1-3H3,(H,29,32)
• InChIKey: WJWWFOPJJWBOSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6706457
• LogD (pH = 7.4): 5.3852453
• Log P: 5.8843536
• 摩尔折射率: 142.5555 cm^3
• 极化性: 53.64819 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 5.29
• LOG S: -7.3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9