4-(1-methyl-1H-imidazol-2-yl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine

• ChemBase编号: 853543
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H23N3OS/c1-15-19(16-6-4-3-5-7-16)18(14-26-15)21(25)24-11-8-17(9-12-24)20-22-10-13-23(20)2/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3
• InChIKey: POMIESBSKIFTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine
• IUPAC传统名: 1-(5-methyl-4-phenylthiophene-3-carbonyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(5-methyl-4-phenyl-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): 3.1468492
• LogD (pH = 7.4): 3.8101058
• Log P: 3.8427393
• 摩尔折射率: 106.3165 cm^3
• 极化性: 41.181583 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.09
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3