3-(1-methyl-1H-imidazole-2-carbonyl)-1-[2-(phenylsulfanyl)ethyl]piperidine

• ChemBase编号: 576618
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)C2CN(CCSc3ccccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)CCSc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-20-11-9-19-18(20)17(22)15-6-5-10-21(14-15)12-13-23-16-7-3-2-4-8-16/h2-4,7-9,11,15H,5-6,10,12-14H2,1H3
• InChIKey: YUOAMIWVVCDIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[2-(phenylsulfanyl)ethyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[2-(phenylsulfanyl)ethyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[2-(phenylthio)ethyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.798568
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3158607
• LogD (pH = 7.4): 2.089617
• Log P: 2.82643
• 摩尔折射率: 96.4129 cm^3
• 极化性: 37.138397 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.98
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6