N-cyclopropyl-1-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 648575
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: C(=O)(c1cc(F)cnc1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cncc(c1)F)NC1CC1
• InChI: InChI=1S/C20H27FN4O2/c21-16-10-15(11-22-12-16)20(27)24-8-5-18(6-9-24)25-7-1-2-14(13-25)19(26)23-17-3-4-17/h10-12,14,17-18H,1-9,13H2,(H,23,26)
• InChIKey: ZOTNJGLDOZLSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(5-fluoropyridin-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.554846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0182624
• LogD (pH = 7.4): -1.6468638
• Log P: 0.33438998
• 摩尔折射率: 100.5984 cm^3
• 极化性: 38.30161 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.02
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4