3-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 827118
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: n1c(N(C)C)ccc(CN2CC(CCC(=O)NCc3c(F)cccc3)CCC2)c1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C23H31FN4O/c1-27(2)22-11-9-19(14-25-22)17-28-13-5-6-18(16-28)10-12-23(29)26-15-20-7-3-4-8-21(20)24/h3-4,7-9,11,14,18H,5-6,10,12-13,15-17H2,1-2H3,(H,26,29)
• InChIKey: PBRKXDRQCZTEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.929194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56755626
• LogD (pH = 7.4): 2.3363397
• Log P: 3.4676147
• 摩尔折射率: 116.2148 cm^3
• 极化性: 43.91084 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.37
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8