N-[2-(ethylsulfanyl)phenyl]-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 692143
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: C(=O)(N1CCN(CC1)CCN1CCOCC1)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C19H30N4O2S/c1-2-26-18-6-4-3-5-17(18)20-19(24)23-11-9-21(10-12-23)7-8-22-13-15-25-16-14-22/h3-6H,2,7-16H2,1H3,(H,20,24)
• InChIKey: PGUPXQVOYTUANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)phenyl]-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)phenyl]-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• 别名: N-[2-(ethylthio)phenyl]-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.438802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11109131
• LogD (pH = 7.4): 1.5178516
• Log P: 1.8532735
• 摩尔折射率: 110.0915 cm^3
• 极化性: 41.934822 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.12
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6