1-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]cyclohexane-1-carboxamide

• ChemBase编号: 704472
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC1(C(=O)N)CCCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC1(CCCCC1)C(=O)N
• InChI: InChI=1S/C21H31N3O4/c1-28-17-8-5-7-16(13-17)14-24-12-6-11-21(27,19(24)26)15-23-20(18(22)25)9-3-2-4-10-20/h5,7-8,13,23,27H,2-4,6,9-12,14-15H2,1H3,(H2,22,25)
• InChIKey: FOVRPYHTLCNBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]cyclohexane-1-carboxamide
• IUPAC传统名: 1-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]cyclohexane-1-carboxamide
• 别名: 1-({[3-hydroxy-1-(3-methoxybenzyl)-2-oxopiperidin-3-yl]methyl}amino)cyclohexanecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.44878
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4942608
• LogD (pH = 7.4): 0.21800168
• Log P: 1.1943842
• 摩尔折射率: 105.9735 cm^3
• 极化性: 41.745426 Å^3
• 极化表面积: 104.89 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.68
• 极化表面积: 104.89 Å^2