4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidine

• ChemBase编号: 832616
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H27N3OS/c1-3-17-14(2)25-13-18(17)20(24)22-9-6-16(7-10-22)19-21-8-11-23(19)12-15-4-5-15/h8,11,13,15-16H,3-7,9-10,12H2,1-2H3
• InChIKey: LFNQIUZZGCYSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.253729
• LogD (pH = 7.4): 3.9035637
• Log P: 3.9340813
• 摩尔折射率: 102.7645 cm^3
• 极化性: 38.630558 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.41
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5