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

• ChemBase编号: 644890
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: n1(c(ncc1)C1CCN(Cc2ccc(C#N)cc2)CC1)Cc1ncsc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H21N5S/c21-11-16-1-3-17(4-2-16)12-24-8-5-18(6-9-24)20-22-7-10-25(20)13-19-14-26-15-23-19/h1-4,7,10,14-15,18H,5-6,8-9,12-13H2
• InChIKey: NEWRWLRSJYDHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 4-({4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 4-({4-[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): -0.6845637
• LogD (pH = 7.4): 1.5974942
• Log P: 2.7334495
• 摩尔折射率: 103.7095 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: 1.33
• LOG S: -2.24
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 5