[(1-cyclohexylpiperidin-3-yl)methyl]({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 335956
• 分子式: C25H35N5S
• 平均质量: 437.6439
• 单一同位素质量: 437.26131715
• SMILES: c12n(c(c(n1)C)CN(CC1CN(C3CCCCC3)CCC1)Cc1cnccc1)ccs2
• Canonical SMILES: Cc1nc2n(c1CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)ccs2
• InChI: InChI=1S/C25H35N5S/c1-20-24(30-13-14-31-25(30)27-20)19-28(16-21-7-5-11-26-15-21)17-22-8-6-12-29(18-22)23-9-3-2-4-10-23/h5,7,11,13-15,22-23H,2-4,6,8-10,12,16-19H2,1H3
• InChIKey: QMSJPTHWNCOGKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl]({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl]({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8906645
• LogD (pH = 7.4): 0.5105701
• Log P: 3.6210537
• 摩尔折射率: 140.1643 cm^3
• 极化性: 49.806267 Å^3
• 极化表面积: 36.67 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: 3.97
• LOG S: -3.41
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 7