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

• ChemBase编号: 396097
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: c1(nc(sc1)C)C(=O)NCCCOc1cc(CN2CCN(c3c(c(ccc3)C)C)CC2)ccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C27H34N4O2S/c1-20-7-4-10-26(21(20)2)31-14-12-30(13-15-31)18-23-8-5-9-24(17-23)33-16-6-11-28-27(32)25-19-34-22(3)29-25/h4-5,7-10,17,19H,6,11-16,18H2,1-3H3,(H,28,32)
• InChIKey: YYQWLJDQYHOKTE-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]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.647367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4120479
• LogD (pH = 7.4): 4.1266503
• Log P: 4.6257586
• 摩尔折射率: 139.9015 cm^3
• 极化性: 52.76888 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.3
• LOG S: -6.83
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9