1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 460142
• 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(CCc2ccccc2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H28N2O3/c1-24(14-13-18-7-4-3-5-8-18)23(27)20-11-12-22(26)25(17-20)16-19-9-6-10-21(15-19)28-2/h3-10,15,20H,11-14,16-17H2,1-2H3
• InChIKey: NNMASEQAYUSUDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6876328
• LogD (pH = 7.4): 2.687633
• Log P: 2.687633
• 摩尔折射率: 109.9005 cm^3
• 极化性: 42.53994 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6