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

• ChemBase编号: 688801
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1(C(=O)N2CC(Cn3cncc3)CCC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H23N3OS/c1-16-20(18-7-3-2-4-8-18)19(14-26-16)21(25)24-10-5-6-17(13-24)12-23-11-9-22-15-23/h2-4,7-9,11,14-15,17H,5-6,10,12-13H2,1H3
• InChIKey: OLCKKIUHGPBCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine
• 别名: 3-(1H-imidazol-1-ylmethyl)-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): 3.229423
• LogD (pH = 7.4): 3.6936343
• Log P: 3.7620122
• 摩尔折射率: 106.3198 cm^3
• 极化性: 41.26415 Å^3
• 极化表面积: 38.13 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: 2.77
• LOG S: -4.23
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4