N-(3-hydroxy-3-methylbutyl)-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 507347
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)CCC(C(=O)N(CCC(O)(C)C)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C20H30N2O4/c1-20(2,25)11-12-21(3)19(24)16-9-10-18(23)22(14-16)13-15-7-5-6-8-17(15)26-4/h5-8,16,25H,9-14H2,1-4H3
• InChIKey: CYSOWRLSTSQOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-methylbutyl)-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-methylbutyl)-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(3-hydroxy-3-methylbutyl)-1-(2-methoxybenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.77
• LOG S: -2.5
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 100.7476 cm^3
• 极化性: 39.101826 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.354323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7415078
• LogD (pH = 7.4): 0.7415082
• Log P: 0.7415082