3-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 743189
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)F)F)CCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N4O/c1-21-17-14(5-2-8-22-17)18(25)24-9-3-4-13(11-24)23-12-6-7-15(19)16(20)10-12/h2,5-8,10,13,23H,3-4,9,11H2,1H3,(H,21,22)
• InChIKey: LBNJMEBSLNXVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• 别名: 3-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}carbonyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.86184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5666814
• LogD (pH = 7.4): 2.792502
• Log P: 2.796269
• 摩尔折射率: 95.207 cm^3
• 极化性: 33.853867 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.51
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4