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

• ChemBase编号: 571258
• 分子式: C18H24F2N4
• 平均质量: 334.4067664
• 单一同位素质量: 334.19690323
• SMILES: n1(c(c(cn1)C(NC1CCN(CC1)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN1CCC(CC1)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C18H24F2N4/c1-12(22-15-6-8-23(3)9-7-15)16-11-21-24(13(16)2)18-5-4-14(19)10-17(18)20/h4-5,10-12,15,22H,6-9H2,1-3H3
• InChIKey: FTBMIXYVIMQZLQ-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-methylpiperidin-4-amine
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-1-methylpiperidin-4-amine
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.364902
• LogD (pH = 7.4): 0.12559222
• Log P: 2.5457594
• 摩尔折射率: 93.1201 cm^3
• 极化性: 35.53507 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.38
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4