N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 841568
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(CC(C(=O)NCCc2cc(ncn2)O)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCc1ncnc(c1)O
• InChI: InChI=1S/C15H24N4O2/c1-11(2)19-7-3-4-12(9-19)15(21)16-6-5-13-8-14(20)18-10-17-13/h8,10-12H,3-7,9H2,1-2H3,(H,16,21)(H,17,18,20)
• InChIKey: NTMCHZUIDMLJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1-isopropylpiperidine-3-carboxamide
• 别名: N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-1-isopropyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.830715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4068103
• LogD (pH = 7.4): -1.2810152
• Log P: 1.0196435
• 摩尔折射率: 81.8508 cm^3
• 极化性: 31.4175 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.04
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5