N-[(1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 628493
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC(CNC(=O)C)CC2)cc(cc1)F
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C20H27FN4O/c1-14-10-15(2)25(23-14)20-5-4-19(21)11-18(20)13-24-8-6-17(7-9-24)12-22-16(3)26/h4-5,10-11,17H,6-9,12-13H2,1-3H3,(H,22,26)
• InChIKey: PKJGRVBCMGMCOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-({1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.335041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7312245
• LogD (pH = 7.4): 1.0423222
• Log P: 1.9647197
• 摩尔折射率: 102.5636 cm^3
• 极化性: 39.155975 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5