ethyl 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 663628
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: c12n(c(c(n1)C)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)ccs2
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C24H31N3O2S/c1-3-29-22(28)24(11-7-10-20-8-5-4-6-9-20)12-14-26(15-13-24)18-21-19(2)25-23-27(21)16-17-30-23/h4-6,8-9,16-17H,3,7,10-15,18H2,1-2H3
• InChIKey: LVCDDLZCSPHTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4330802
• LogD (pH = 7.4): 4.0548882
• Log P: 4.385356
• 摩尔折射率: 132.8227 cm^3
• 极化性: 46.91057 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.27
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7