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

• ChemBase编号: 524487
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: n1n(cc(c1)CCC(=O)NC1CCN(Cc2cc(c(cc2)F)F)CC1)C
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1ccc(c(c1)F)F)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24F2N4O/c1-24-12-15(11-22-24)3-5-19(26)23-16-6-8-25(9-7-16)13-14-2-4-17(20)18(21)10-14/h2,4,10-12,16H,3,5-9,13H2,1H3,(H,23,26)
• InChIKey: DVDFQJWKRDJDDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.509744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22811049
• LogD (pH = 7.4): 1.7217219
• Log P: 1.9368393
• 摩尔折射率: 108.0854 cm^3
• 极化性: 36.431423 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: 1.06
• LOG S: -2.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6