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

• ChemBase编号: 320398
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccc(cc2)C)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C23H28N2O3/c1-17-7-9-18(10-8-17)14-24(2)23(27)20-11-12-22(26)25(16-20)15-19-5-4-6-21(13-19)28-3/h4-10,13,20H,11-12,14-16H2,1-3H3
• InChIKey: QQOPFMRKFPDJSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.912393
• LogD (pH = 7.4): 2.9123933
• Log P: 2.9123933
• 摩尔折射率: 110.1867 cm^3
• 极化性: 42.460125 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5