1-methyl-4-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-imidazol-2-yl}piperidine

• ChemBase编号: 390897
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: c1(n(ccn1)CCc1c(ccs1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1nccn1CCc1sccc1C
• InChI: InChI=1S/C16H23N3S/c1-13-6-12-20-15(13)5-10-19-11-7-17-16(19)14-3-8-18(2)9-4-14/h6-7,11-12,14H,3-5,8-10H2,1-2H3
• InChIKey: DUELHKYZMSNGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-imidazol-2-yl}piperidine
• IUPAC传统名: 1-methyl-4-{1-[2-(3-methylthiophen-2-yl)ethyl]imidazol-2-yl}piperidine
• 别名: 1-methyl-4-{1-[2-(3-methyl-2-thienyl)ethyl]-1H-imidazol-2-yl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.46267435
• LogD (pH = 7.4): 1.7702023
• Log P: 3.1275795
• 摩尔折射率: 85.4856 cm^3
• 极化性: 32.433086 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.69
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4