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

• ChemBase编号: 357013
• 分子式: C20H29FN4O3
• 平均质量: 392.4676632
• 单一同位素质量: 392.22236903
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1ncc(cc1)F
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(cn1)F
• InChI: InChI=1S/C20H29FN4O3/c1-28-12-8-22-19(26)15-3-2-9-25(14-15)17-6-10-24(11-7-17)20(27)18-5-4-16(21)13-23-18/h4-5,13,15,17H,2-3,6-12,14H2,1H3,(H,22,26)
• InChIKey: ROCWIZMARHFCRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1646132
• LogD (pH = 7.4): -1.8425361
• Log P: 0.20770025
• 摩尔折射率: 104.0587 cm^3
• 极化性: 39.749588 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.18
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6