1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3,4-difluorophenyl)piperidin-3-amine

• ChemBase编号: 479673
• 分子式: C17H21ClF2N4
• 平均质量: 354.8252464
• 单一同位素质量: 354.14228081
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC(C1)Nc1ccc(c(c1)F)F)Cl)C
• InChI: InChI=1S/C17H21ClF2N4/c1-11-14(17(18)23(2)22-11)10-24-7-3-4-13(9-24)21-12-5-6-15(19)16(20)8-12/h5-6,8,13,21H,3-4,7,9-10H2,1-2H3
• InChIKey: YFLUOSFFBUGHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3,4-difluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-difluorophenyl)piperidin-3-amine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3,4-difluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93889725
• LogD (pH = 7.4): 2.5253463
• Log P: 2.8183956
• 摩尔折射率: 104.8283 cm^3
• 极化性: 34.539886 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 4.07
• LOG S: -4.76
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4