N-(3,4-difluorophenyl)-1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-3-amine

• ChemBase编号: 832750
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: c12n(cnc2cc(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)cn1)C
• Canonical SMILES: O=C(c1cnc2c(c1)ncn2C)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H19F2N5O/c1-25-11-23-17-7-12(9-22-18(17)25)19(27)26-6-2-3-14(10-26)24-13-4-5-15(20)16(21)8-13/h4-5,7-9,11,14,24H,2-3,6,10H2,1H3
• InChIKey: AALXQNBQDRRPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9433457
• LogD (pH = 7.4): 1.9562625
• Log P: 1.9564295
• 摩尔折射率: 98.4595 cm^3
• 极化性: 36.29339 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3