1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 737459
• 分子式: C22H23F3N4O2S
• 平均质量: 464.5038296
• 单一同位素质量: 464.14938166
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3nc(sc3)C)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C22H23F3N4O2S/c1-13-26-17(12-32-13)21(30)28-8-6-15(7-9-28)29-18-5-4-14(22(23,24)25)11-16(18)27-20(29)19-3-2-10-31-19/h4-5,11-12,15,19H,2-3,6-10H2,1H3
• InChIKey: FKESMYVWPDITLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1784673
• LogD (pH = 7.4): 3.2029858
• Log P: 3.2033083
• 摩尔折射率: 113.6892 cm^3
• 极化性: 43.52939 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -6.62
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3