4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 682831
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc(ncc2)NC)CCCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C19H20FN5O/c1-21-17-10-12(7-8-22-17)19(26)25-9-3-2-4-16(25)18-23-14-6-5-13(20)11-15(14)24-18/h5-8,10-11,16H,2-4,9H2,1H3,(H,21,22)(H,23,24)
• InChIKey: VDKAAEQXKSHQQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2151895
• LogD (pH = 7.4): 2.4069195
• Log P: 2.4097235
• 摩尔折射率: 98.234 cm^3
• 极化性: 37.28745 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.94
• LOG S: -3.43
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3