1-(4-methoxyphenyl)-4-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}piperazine

• ChemBase编号: 471070
• 分子式: C21H28N4O2S2
• 平均质量: 432.60262
• 单一同位素质量: 432.16536816
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C21H28N4O2S2/c1-27-18-7-5-16(6-8-18)23-10-12-24(13-11-23)17-4-3-9-25(14-17)20(26)19-15-29-21(22-19)28-2/h5-8,15,17H,3-4,9-14H2,1-2H3
• InChIKey: LXCWBTWWYMWAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}piperazine
• 别名: 1-(4-methoxyphenyl)-4-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8988676
• LogD (pH = 7.4): 3.4411676
• Log P: 3.693126
• 摩尔折射率: 120.2405 cm^3
• 极化性: 45.775997 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.08
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3