N-(6-fluoropyridin-3-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 497422
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1cnc(F)cc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Nc1ccc(nc1)F
• InChI: InChI=1S/C17H19FN4O2/c18-16-4-3-14(11-20-16)21-17(23)22-8-5-15(6-9-22)24-12-13-2-1-7-19-10-13/h1-4,7,10-11,15H,5-6,8-9,12H2,(H,21,23)
• InChIKey: CPVIDOHPISSYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoropyridin-3-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(6-fluoropyridin-3-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(6-fluoropyridin-3-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.246601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0515605
• LogD (pH = 7.4): 1.1108785
• Log P: 1.1117097
• 摩尔折射率: 89.3965 cm^3
• 极化性: 33.01852 Å^3
• 极化表面积: 67.35 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: 0.89
• LOG S: -1.07
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4