{2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-2-yl]ethyl}dimethylamine

• ChemBase编号: 860867
• 分子式: C15H21F2N3O
• 平均质量: 297.3435464
• 单一同位素质量: 297.16526875
• SMILES: C(=O)(c1ncc(cc1F)F)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C15H21F2N3O/c1-19(2)8-6-12-5-3-4-7-20(12)15(21)14-13(17)9-11(16)10-18-14/h9-10,12H,3-8H2,1-2H3
• InChIKey: ORMXPGDZILDRKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-2-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-2-yl]ethyl}dimethylamine
• 别名: (2-{1-[(3,5-difluoro-2-pyridinyl)carbonyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5976996
• LogD (pH = 7.4): -0.14391108
• Log P: 1.7135575
• 摩尔折射率: 77.5304 cm^3
• 极化性: 29.04511 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 0.52
• LOG S: -1.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4