[(4-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 638704
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1ccnn1C(F)F)C
• InChI: InChI=1S/C19H24F2N4O/c1-23(2)13-14-6-8-15(9-7-14)16-5-3-4-12-24(16)18(26)17-10-11-22-25(17)19(20)21/h6-11,16,19H,3-5,12-13H2,1-2H3
• InChIKey: QOIHQOUVRCOEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{1-[2-(difluoromethyl)pyrazole-3-carbonyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• 别名: 1-[4-(1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2-piperidinyl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.035088398
• LogD (pH = 7.4): 1.5951735
• Log P: 3.1218607
• 摩尔折射率: 108.6871 cm^3
• 极化性: 36.369926 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.02
• LOG S: -2.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5