3-[1-(6-aminopyridine-2-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 552001
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)c2nc(N)ccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cccc(n1)N
• InChI: InChI=1S/C21H25FN4O2/c22-17-7-2-1-6-16(17)13-24-20(27)11-10-15-5-4-12-26(14-15)21(28)18-8-3-9-19(23)25-18/h1-3,6-9,15H,4-5,10-14H2,(H2,23,25)(H,24,27)
• InChIKey: GNUVNWIMERJCEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.618404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.272224
• LogD (pH = 7.4): 2.2730799
• Log P: 2.2730908
• 摩尔折射率: 106.4437 cm^3
• 极化性: 39.73798 Å^3
• 极化表面积: 88.32 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: 1.45
• LOG S: -3.24
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6