N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 719591
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: N1(C(=O)COC)CCC(C(=O)NCC(Cc2cscc2)CO)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCC(Cc1cscc1)CO
• InChI: InChI=1S/C17H26N2O4S/c1-23-11-16(21)19-5-2-15(3-6-19)17(22)18-9-14(10-20)8-13-4-7-24-12-13/h4,7,12,14-15,20H,2-3,5-6,8-11H2,1H3,(H,18,22)
• InChIKey: CPLSPQIDYMSSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-1-(methoxyacetyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.20457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.059218045
• LogD (pH = 7.4): -0.059217773
• Log P: -0.059217766
• 摩尔折射率: 93.1894 cm^3
• 极化性: 35.986206 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.25
• LOG S: -3.31
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8