3-methyl-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-3-phenylpiperidine

• ChemBase编号: 689879
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1sc2=NCCn2c1C)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H23N3OS/c1-14-16(24-18-20-10-12-22(14)18)17(23)21-11-6-9-19(2,13-21)15-7-4-3-5-8-15/h3-5,7-8H,6,9-13H2,1-2H3
• InChIKey: SWTJAEULFLJGFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-3-phenylpiperidine
• 别名: 3-methyl-2-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.44914
• LogD (pH = 7.4): 2.533007
• Log P: 2.534189
• 摩尔折射率: 100.9643 cm^3
• 极化性: 38.010536 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.89
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 2