N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-propylpiperidine-3-carboxamide

• ChemBase编号: 325583
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: C1(C(=O)N(Cc2sc(cc2)C)CCCO)CN(C(=O)CC1)CCC
• Canonical SMILES: OCCCN(C(=O)C1CCC(=O)N(C1)CCC)Cc1ccc(s1)C
• InChI: InChI=1S/C18H28N2O3S/c1-3-9-19-12-15(6-8-17(19)22)18(23)20(10-4-11-21)13-16-7-5-14(2)24-16/h5,7,15,21H,3-4,6,8-13H2,1-2H3
• InChIKey: RHQHWVJIVDXHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-propylpiperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-propylpiperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]-6-oxo-1-propylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6400998
• LogD (pH = 7.4): 1.6401002
• Log P: 1.6401002
• 摩尔折射率: 96.4462 cm^3
• 极化性: 37.017647 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.78
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8