N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 857980
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: C(=O)(C(n1nccc1)CC)NC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: CCC(n1cccn1)C(=O)NC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H24F2N4O/c1-2-18(25-9-3-8-22-25)19(26)23-15-6-10-24(11-7-15)13-14-4-5-16(20)17(21)12-14/h3-5,8-9,12,15,18H,2,6-7,10-11,13H2,1H3,(H,23,26)
• InChIKey: PYNHCFVSHBQOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-2-(pyrazol-1-yl)butanamide
• 别名: N-[1-(3,4-difluorobenzyl)-4-piperidinyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.124367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71506304
• LogD (pH = 7.4): 2.2086751
• Log P: 2.4237924
• 摩尔折射率: 107.2793 cm^3
• 极化性: 36.509624 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6