N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}pyrimidine-4-carboxamide

• ChemBase编号: 387208
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: C(CCN1CC(CCNC(=O)c2ncncc2)CCC1)(F)(F)F
• Canonical SMILES: O=C(c1ccncn1)NCCC1CCCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C15H21F3N4O/c16-15(17,18)5-9-22-8-1-2-12(10-22)3-7-20-14(23)13-4-6-19-11-21-13/h4,6,11-12H,1-3,5,7-10H2,(H,20,23)
• InChIKey: BXDNDGBUGPRDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}pyrimidine-4-carboxamide
• IUPAC传统名: N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}pyrimidine-4-carboxamide
• 别名: N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.711089
• LogD (pH = 7.4): 0.060230866
• Log P: 1.250044
• 摩尔折射率: 81.0974 cm^3
• 极化性: 29.924831 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6