N-(2-hydroxyethyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 818667
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2sccc2)CCO)C1)Cc1c(OC)cccc1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1OC)Cc1cccs1
• InChI: InChI=1S/C21H26N2O4S/c1-27-19-7-3-2-5-16(19)13-23-14-17(8-9-20(23)25)21(26)22(10-11-24)15-18-6-4-12-28-18/h2-7,12,17,24H,8-11,13-15H2,1H3
• InChIKey: NDPHBGZCCLSKAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.621751
• LogD (pH = 7.4): 1.6217512
• Log P: 1.6217513
• 摩尔折射率: 108.3277 cm^3
• 极化性: 41.841152 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.93
• LOG S: -2.18
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7