1-[(3-methoxyphenyl)methyl]-N-[3-(4-methylphenyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 342118
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccc(cc1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCc1ccc(cc1)C
• InChI: InChI=1S/C24H30N2O3/c1-18-8-10-19(11-9-18)6-4-14-25-24(28)21-12-13-23(27)26(17-21)16-20-5-3-7-22(15-20)29-2/h3,5,7-11,15,21H,4,6,12-14,16-17H2,1-2H3,(H,25,28)
• InChIKey: HSFLZYKXZNBVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[3-(4-methylphenyl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[3-(4-methylphenyl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-[3-(4-methylphenyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.639601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.421947
• LogD (pH = 7.4): 3.421947
• Log P: 3.421947
• 摩尔折射率: 114.646 cm^3
• 极化性: 44.304874 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7