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

• ChemBase编号: 383086
• 分子式: C18H24F2N4
• 平均质量: 334.4067664
• 单一同位素质量: 334.19690323
• SMILES: c1(c(n(nc1)CC)C)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N4/c1-3-24-13(2)14(10-21-24)11-23-8-4-5-16(12-23)22-15-6-7-17(19)18(20)9-15/h6-7,9-10,16,22H,3-5,8,11-12H2,1-2H3
• InChIKey: TYKRKATUUFGBTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33345506
• LogD (pH = 7.4): 2.106865
• Log P: 2.9243393
• 摩尔折射率: 105.3292 cm^3
• 极化性: 34.414806 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.33
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4