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

• ChemBase编号: 402014
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)CCC(C(=O)N(CCOc2ccccc2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C23H28N2O4/c1-24(14-15-29-20-9-4-3-5-10-20)23(27)19-12-13-22(26)25(17-19)16-18-8-6-7-11-21(18)28-2/h3-11,19H,12-17H2,1-2H3
• InChIKey: PVNTXSFUBCKBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3185482
• LogD (pH = 7.4): 2.3185484
• Log P: 2.3185484
• 摩尔折射率: 111.0851 cm^3
• 极化性: 43.21942 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7