1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 438367
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H26N4OS/c1-14(2)16-6-8-17(9-7-16)23-18-5-4-10-24(13-18)20(26)19-15(3)22-21-25(19)11-12-27-21/h6-9,11-12,14,18,23H,4-5,10,13H2,1-3H3
• InChIKey: TVULBWFUCXRMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: N-(4-isopropylphenyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-amine
• 别名: N-(4-isopropylphenyl)-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0263817
• LogD (pH = 7.4): 3.1262548
• Log P: 3.1276872
• 摩尔折射率: 122.538 cm^3
• 极化性: 41.23922 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.48
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3