1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 461690
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C24H27N3O2S/c1-29-20-11-9-19(10-12-20)27-15-13-25-23(27)17-26-14-5-6-18(16-26)24(28)21-7-3-4-8-22(21)30-2/h3-4,7-13,15,18H,5-6,14,16-17H2,1-2H3
• InChIKey: HBWTVAXSUGLTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: (1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.188622
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2331164
• LogD (pH = 7.4): 4.156414
• Log P: 4.204777
• 摩尔折射率: 133.1432 cm^3
• 极化性: 48.16718 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5