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

• ChemBase编号: 335522
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1sc(c(n1)C)C(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H19FN4O2S/c1-10-15(26-18(20-10)25-2)17(24)23-8-4-3-5-14(23)16-21-12-7-6-11(19)9-13(12)22-16/h6-7,9,14H,3-5,8H2,1-2H3,(H,21,22)
• InChIKey: VAKDTHNRGWBHMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.900174
• LogD (pH = 7.4): 3.007732
• Log P: 3.0093415
• 摩尔折射率: 95.4041 cm^3
• 极化性: 37.34215 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3