N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 469646
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: n1[nH]cc(c1)CCCC(=O)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1cc(F)cc(c1)F)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H24F2N4O/c20-16-8-15(9-17(21)10-16)13-25-6-4-18(5-7-25)24-19(26)3-1-2-14-11-22-23-12-14/h8-12,18H,1-7,13H2,(H,22,23)(H,24,26)
• InChIKey: WTEUSNHNENPDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.992685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.57719874
• LogD (pH = 7.4): 2.0538104
• Log P: 2.257732
• 摩尔折射率: 97.4704 cm^3
• 极化性: 36.511093 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.41
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7