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

• ChemBase编号: 795425
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1csc(n1)C(C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H24N4OS/c1-12(2)19-22-16(11-26-19)20(25)24-9-5-7-14(10-24)18-21-15-8-4-6-13(3)17(15)23-18/h4,6,8,11-12,14H,5,7,9-10H2,1-3H3,(H,21,23)
• InChIKey: DPNVYTAKZORIPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6890907
• LogD (pH = 7.4): 4.0240164
• Log P: 4.0308223
• 摩尔折射率: 103.4429 cm^3
• 极化性: 40.540882 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: 2.49
• LOG S: -4.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3