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

• ChemBase编号: 389822
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NC1CN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27FN4O/c1-14-19(15(2)24-23-14)9-10-20(26)22-18-4-3-11-25(13-18)12-16-5-7-17(21)8-6-16/h5-8,18H,3-4,9-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: VDQRXJOUMNRLIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.766109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5066328
• LogD (pH = 7.4): 2.1288896
• Log P: 2.4587958
• 摩尔折射率: 102.1734 cm^3
• 极化性: 38.487885 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6