4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 607336
• 分子式: C17H20FN5S
• 平均质量: 345.4376032
• 单一同位素质量: 345.14234489
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(sc2)NC)CCCC1
• Canonical SMILES: CNc1scc(n1)CN1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C17H20FN5S/c1-19-17-20-12(10-24-17)9-23-7-3-2-4-15(23)16-21-13-6-5-11(18)8-14(13)22-16/h5-6,8,10,15H,2-4,7,9H2,1H3,(H,19,20)(H,21,22)
• InChIKey: BTJUDAQXUQWUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.477258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6307614
• LogD (pH = 7.4): 3.0902002
• Log P: 3.1008575
• 摩尔折射率: 93.9078 cm^3
• 极化性: 36.483425 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.64
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4