N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(propan-2-yl)piperidin-4-amine

• ChemBase编号: 768520
• 分子式: C20H28F2N4
• 平均质量: 362.4599264
• 单一同位素质量: 362.22820336
• SMILES: n1(c(c(cn1)C(NC1CCN(CC1)C(C)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C20H28F2N4/c1-13(2)25-9-7-17(8-10-25)24-14(3)18-12-23-26(15(18)4)20-6-5-16(21)11-19(20)22/h5-6,11-14,17,24H,7-10H2,1-4H3
• InChIKey: SSEZWWQLAFCTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(propan-2-yl)piperidin-4-amine
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-1-isopropylpiperidin-4-amine
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-isopropyl-4-piperidinamine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.54
• LOG S: -4.08
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.7982299
• LogD (pH = 7.4): 0.6396544
• Log P: 3.3191426
• 摩尔折射率: 102.2875 cm^3
• 极化性: 39.212486 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1