N-(3,4-difluorophenyl)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 533122
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H22F2N4O/c1-3-24-17(9-12(2)22-24)18(25)23-8-4-5-14(11-23)21-13-6-7-15(19)16(20)10-13/h6-7,9-10,14,21H,3-5,8,11H2,1-2H3
• InChIKey: GJRYHSGDTDKZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1199844
• LogD (pH = 7.4): 2.132582
• Log P: 2.132745
• 摩尔折射率: 104.9776 cm^3
• 极化性: 33.964115 Å^3
• 极化表面积: 50.16 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: 3.06
• LOG S: -5.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3