2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-propylthiophene-3-carbonyl)piperidine

• ChemBase编号: 366054
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H27N3OS/c1-3-6-18-13-16(14-24-18)19(23)22-10-5-4-7-17(22)8-11-21-12-9-20-15(21)2/h9,12-14,17H,3-8,10-11H2,1-2H3
• InChIKey: NULOWNPFXHGUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-propylthiophene-3-carbonyl)piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-(5-propylthiophene-3-carbonyl)piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[(5-propyl-3-thienyl)carbonyl]piperidine

理论计算性质

Provided by Chembridge

• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 99.2757 cm^3
• 极化性: 37.603523 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5738928
• LogD (pH = 7.4): 3.3418186
• Log P: 3.586763