1-cyclohexyl-N-[(6-hydroxypyrimidin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 774200
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(CCC(C(=O)NCc2cc(ncn2)O)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCc1ncnc(c1)O
• InChI: InChI=1S/C17H26N4O2/c22-16-10-14(19-12-20-16)11-18-17(23)13-6-8-21(9-7-13)15-4-2-1-3-5-15/h10,12-13,15H,1-9,11H2,(H,18,23)(H,19,20,22)
• InChIKey: GXDDTXGNDWZKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(6-hydroxypyrimidin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(6-hydroxypyrimidin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[(6-hydroxy-4-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.692612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8158544
• LogD (pH = 7.4): -0.9887679
• Log P: 1.5204545
• 摩尔折射率: 89.1522 cm^3
• 极化性: 34.368717 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.88
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4