3-(6-methoxynaphthalene-2-carbonyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine

• ChemBase编号: 328948
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: c12n(c(c(n1)C)CN1CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC1)ccs2
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C24H25N3O2S/c1-16-22(27-10-11-30-24(27)25-16)15-26-9-3-4-20(14-26)23(28)19-6-5-18-13-21(29-2)8-7-17(18)12-19/h5-8,10-13,20H,3-4,9,14-15H2,1-2H3
• InChIKey: ZNKZMFHDUSCMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• 别名: (6-methoxy-2-naphthyl){1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.420422
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6480242
• LogD (pH = 7.4): 3.2701368
• Log P: 3.6010814
• 摩尔折射率: 131.4825 cm^3
• 极化性: 47.09177 Å^3
• 极化表面积: 46.84 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: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.47
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4