N-cyclopropyl-1-[1-(5-fluoropyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 788822
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1ncc(cc1)F
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(cn1)F)NC1CC1
• InChI: InChI=1S/C20H27FN4O2/c21-15-3-6-18(22-12-15)20(27)24-10-7-17(8-11-24)25-9-1-2-14(13-25)19(26)23-16-4-5-16/h3,6,12,14,16-17H,1-2,4-5,7-11,13H2,(H,23,26)
• InChIKey: WVAXPZUEOXMHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5-fluoropyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-fluoropyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(5-fluoropyridin-2-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.553994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6321948
• LogD (pH = 7.4): -1.2603467
• Log P: 0.7202403
• 摩尔折射率: 100.2264 cm^3
• 极化性: 38.305912 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: 0.0
• LOG S: -3.24
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4