4-methyl-2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 420591
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H26N4OS/c1-12(2)20-22-14(4)18(27-20)21(26)25-10-8-15(9-11-25)19-23-16-7-5-6-13(3)17(16)24-19/h5-7,12,15H,8-11H2,1-4H3,(H,23,24)
• InChIKey: UYUDUFUFSUPBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3973725
• LogD (pH = 7.4): 3.7456505
• Log P: 3.752874
• 摩尔折射率: 108.3445 cm^3
• 极化性: 42.303265 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3