N-(4-fluoro-2-methylphenyl)-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 429652
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(cn(nc1)C)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H27FN4O/c1-15-10-18(21)6-7-19(15)23-20(26)8-5-16-4-3-9-25(13-16)14-17-11-22-24(2)12-17/h6-7,10-12,16H,3-5,8-9,13-14H2,1-2H3,(H,23,26)
• InChIKey: BBKBZHULOXHHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44876492
• LogD (pH = 7.4): 2.2164164
• Log P: 3.2171624
• 摩尔折射率: 114.52 cm^3
• 极化性: 38.479343 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6