5-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 461652
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(ncc(s1)CN1CC(N(CC1)c1ccc(cc1)OC)(C)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H28N4OS/c1-19(2)14-22(13-17-12-20-18(25-17)21(3)4)10-11-23(19)15-6-8-16(24-5)9-7-15/h6-9,12H,10-11,13-14H2,1-5H3
• InChIKey: SXHGWMDRSUWBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4100649
• LogD (pH = 7.4): 3.159272
• Log P: 3.775889
• 摩尔折射率: 105.5639 cm^3
• 极化性: 39.854443 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.92
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5