N-(3,4-difluorophenyl)-1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-amine

• ChemBase编号: 550622
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O3/c1-26-17-8-6-14(18(23-17)27-2)19(25)24-9-3-4-13(11-24)22-12-5-7-15(20)16(21)10-12/h5-8,10,13,22H,3-4,9,11H2,1-2H3
• InChIKey: YSIDWUGMHCBOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9399536
• LogD (pH = 7.4): 2.952444
• Log P: 2.9526057
• 摩尔折射率: 98.2531 cm^3
• 极化性: 35.97735 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.07
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3