2-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile

• ChemBase编号: 726213
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H21N5S/c21-10-16-4-1-2-5-17(16)11-24-8-3-6-18(12-24)20-22-7-9-25(20)13-19-14-26-15-23-19/h1-2,4-5,7,9,14-15,18H,3,6,8,11-13H2
• InChIKey: ILOWWZVAULOYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 2-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22684073
• LogD (pH = 7.4): 2.23798
• Log P: 2.8893569
• 摩尔折射率: 103.5555 cm^3
• 极化性: 39.453987 Å^3
• 极化表面积: 57.74 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.33
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 5