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

• ChemBase编号: 379702
• 分子式: C20H29FN4O3
• 平均质量: 392.4676632
• 单一同位素质量: 392.22236903
• SMILES: C(=O)(c1c(F)cncc1)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccncc1F
• InChI: InChI=1S/C20H29FN4O3/c1-28-12-8-23-19(26)15-3-2-9-25(14-15)16-5-10-24(11-6-16)20(27)17-4-7-22-13-18(17)21/h4,7,13,15-16H,2-3,5-6,8-12,14H2,1H3,(H,23,26)
• InChIKey: CTSGDDKWIHZZEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.558832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5461905
• LogD (pH = 7.4): -2.2126064
• Log P: -0.17815007
• 摩尔折射率: 104.4307 cm^3
• 极化性: 39.74561 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: -1.19
• LOG S: -2.35
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6