N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 577702
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(c1cncnc1)NCCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1cncnc1)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H22N4O2/c22-17(15-9-18-13-19-10-15)20-6-5-14-3-1-7-21(11-14)12-16-4-2-8-23-16/h2,4,8-10,13-14H,1,3,5-7,11-12H2,(H,20,22)
• InChIKey: BJAPGDCDZIISTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}pyrimidine-5-carboxamide
• 别名: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 88.571 cm^3
• 极化性: 33.3735 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.856757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2117136
• LogD (pH = 7.4): -0.51850605
• Log P: 0.8407471

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.06