1-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4-(propan-2-yl)piperazine

• ChemBase编号: 551535
• 分子式: C21H32N4S
• 平均质量: 372.57058
• 单一同位素质量: 372.23476804
• SMILES: n1c(c(n(c1)CCN1CCN(CC1)C(C)C)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(CCN2CCN(CC2)C(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C21H32N4S/c1-18(2)24-13-10-23(11-14-24)12-15-25-17-22-21(20(25)9-16-26-3)19-7-5-4-6-8-19/h4-8,17-18H,9-16H2,1-3H3
• InChIKey: RSCFQKSTAKHDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4-(propan-2-yl)piperazine
• IUPAC传统名: 1-isopropyl-4-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}ethyl)piperazine
• 别名: 1-isopropyl-4-(2-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.038065817
• LogD (pH = 7.4): 2.1334865
• Log P: 3.6016643
• 摩尔折射率: 114.1487 cm^3
• 极化性: 45.493206 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.81
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8