({3-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 536236
• 分子式: C30H31N5O2S
• 平均质量: 525.66444
• 单一同位素质量: 525.21984626
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C30H31N5O2S/c1-33(18-23-9-10-27-25(15-23)7-3-11-31-27)17-22-5-2-8-26(16-22)37-21-24-6-4-12-34(19-24)29(36)28-20-35-13-14-38-30(35)32-28/h2-3,5,7-11,13-16,20,24H,4,6,12,17-19,21H2,1H3
• InChIKey: JVKNKOPNXQFBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: ({3-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(quinolin-6-ylmethyl)amine
• 别名: (3-{[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)methyl(6-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5345422
• LogD (pH = 7.4): 3.2905693
• Log P: 4.4549866
• 摩尔折射率: 161.7922 cm^3
• 极化性: 58.659107 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -6.23
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8