1-{1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-yl}piperidine-3-carbonitrile

• ChemBase编号: 545944
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: n1c(csc1C)c1cc(N2CCC(N3CC(C#N)CCC3)CC2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)C1CCN(CC1)c1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C21H26N4S/c1-16-23-21(15-26-16)18-5-2-6-20(12-18)24-10-7-19(8-11-24)25-9-3-4-17(13-22)14-25/h2,5-6,12,15,17,19H,3-4,7-11,14H2,1H3
• InChIKey: KHQKMZNFVULBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-yl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-yl}piperidine-3-carbonitrile
• 别名: 1'-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,4'-bipiperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2144939
• LogD (pH = 7.4): 2.8562841
• Log P: 3.209996
• 摩尔折射率: 107.5582 cm^3
• 极化性: 42.128548 Å^3
• 极化表面积: 43.16 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.21
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3