3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 373566
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)NCCc2ccccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H33N3O3/c1-31-23-11-5-9-22(17-23)18-27-24(29)13-12-21-10-6-16-28(19-21)25(30)26-15-14-20-7-3-2-4-8-20/h2-5,7-9,11,17,21H,6,10,12-16,18-19H2,1H3,(H,26,30)(H,27,29)
• InChIKey: SPYZQVRCQKNWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-{3-[(3-methoxybenzyl)amino]-3-oxopropyl}-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.184854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.088098
• LogD (pH = 7.4): 3.0880985
• Log P: 3.0880985
• 摩尔折射率: 122.476 cm^3
• 极化性: 47.358913 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8