N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 371112
• 分子式: C28H35N3O2S
• 平均质量: 477.6614
• 单一同位素质量: 477.24499838
• SMILES: c1(sc(cc1)C)C(=O)NCCCOc1cc(CN2CCN(c3c(c(ccc3)C)C)CC2)ccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C28H35N3O2S/c1-21-7-4-10-26(23(21)3)31-16-14-30(15-17-31)20-24-8-5-9-25(19-24)33-18-6-13-29-28(32)27-12-11-22(2)34-27/h4-5,7-12,19H,6,13-18,20H2,1-3H3,(H,29,32)
• InChIKey: ZVSOAWAWPYUKJW-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]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-5-methylthiophene-2-carboxamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.575593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.803085
• LogD (pH = 7.4): 5.517685
• Log P: 6.0167933
• 摩尔折射率: 142.5706 cm^3
• 极化性: 53.651962 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: 5.69
• LOG S: -7.51
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9