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

• ChemBase编号: 518300
• 分子式: C25H25FN4O3S
• 平均质量: 480.5544032
• 单一同位素质量: 480.1631399
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3nc(sc3)C)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)c1csc(n1)C)ccc(c2)F
• InChI: InChI=1S/C25H25FN4O3S/c1-15-27-20(14-34-15)25(31)29-10-8-18(9-11-29)30-21-6-5-17(26)13-19(21)28-24(30)16-4-7-22(32-2)23(12-16)33-3/h4-7,12-14,18H,8-11H2,1-3H3
• InChIKey: YRCMAHZRPXUPGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4980726
• LogD (pH = 7.4): 3.609255
• Log P: 3.6108925
• 摩尔折射率: 137.7795 cm^3
• 极化性: 50.063755 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.82
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3