1-(cyclohexylmethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 719161
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(ncn2)O)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ncnc(c1)O
• InChI: InChI=1S/C18H26N4O3/c23-16-8-15(20-12-21-16)9-19-18(25)14-6-7-17(24)22(11-14)10-13-4-2-1-3-5-13/h8,12-14H,1-7,9-11H2,(H,19,25)(H,20,21,23)
• InChIKey: XPPDLQBLAONSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(6-hydroxy-4-pyrimidinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.680374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.171629
• LogD (pH = 7.4): 1.1716084
• Log P: 1.171631
• 摩尔折射率: 93.3545 cm^3
• 极化性: 35.924957 Å^3
• 极化表面积: 95.42 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: -0.4
• LOG S: -2.69
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5