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

• ChemBase编号: 755814
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: n1(nccc1CCC(=O)NC1CCN(Cc2cc(cc(c2)F)F)CC1)C
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1cc(F)cc(c1)F)CCc1ccnn1C
• InChI: InChI=1S/C19H24F2N4O/c1-24-18(4-7-22-24)2-3-19(26)23-17-5-8-25(9-6-17)13-14-10-15(20)12-16(21)11-14/h4,7,10-12,17H,2-3,5-6,8-9,13H2,1H3,(H,23,26)
• InChIKey: QWNOOAIEEXBDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.261379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.020424347
• LogD (pH = 7.4): 1.4970118
• Log P: 1.7009331
• 摩尔折射率: 108.1169 cm^3
• 极化性: 36.433895 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: 1.19
• LOG S: -2.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6