3-[(2-fluorophenyl)formamido]-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 747863
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(C(=O)NCCC(=O)N(C2CCN(CC2)C)Cc2cnccc2)c(F)cccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCNC(=O)c1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C22H27FN4O2/c1-26-13-9-18(10-14-26)27(16-17-5-4-11-24-15-17)21(28)8-12-25-22(29)19-6-2-3-7-20(19)23/h2-7,11,15,18H,8-10,12-14,16H2,1H3,(H,25,29)
• InChIKey: LWNQIOVTLRETIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 2-fluoro-N-{3-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.25993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8164172
• LogD (pH = 7.4): 0.006153522
• Log P: 1.0792764
• 摩尔折射率: 110.5559 cm^3
• 极化性: 41.944866 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.55
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7