6-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 537449
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(c2ncc(C(=O)N)cc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C21H25FN4O2/c22-18-6-2-1-5-16(18)12-25-20(27)10-7-15-4-3-11-26(14-15)19-9-8-17(13-24-19)21(23)28/h1-2,5-6,8-9,13,15H,3-4,7,10-12,14H2,(H2,23,28)(H,25,27)
• InChIKey: GYMWRGVQKLSNTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: 6-(3-{3-[(2-fluorobenzyl)amino]-3-oxopropyl}piperidin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.049271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2853951
• LogD (pH = 7.4): 2.3755684
• Log P: 2.376858
• 摩尔折射率: 106.7505 cm^3
• 极化性: 39.73144 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.84
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7