N-(6-fluoropyridin-3-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 817784
• 分子式: C15H18FN5O2
• 平均质量: 319.3341232
• 单一同位素质量: 319.14445306
• SMILES: n1c(onc1C)CC1CCN(C(=O)Nc2cnc(F)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)Nc1ccc(nc1)F
• InChI: InChI=1S/C15H18FN5O2/c1-10-18-14(23-20-10)8-11-4-6-21(7-5-11)15(22)19-12-2-3-13(16)17-9-12/h2-3,9,11H,4-8H2,1H3,(H,19,22)
• InChIKey: HQPDZBVPVMNJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoropyridin-3-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(6-fluoropyridin-3-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• 别名: N-(6-fluoropyridin-3-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.247304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7696741
• LogD (pH = 7.4): 1.7696686
• Log P: 1.7696745
• 摩尔折射率: 84.5178 cm^3
• 极化性: 30.121658 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.93
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3