N-(2-methoxyethyl)-1-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 661774
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)cc(sc1)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1csc(c1)C
• InChI: InChI=1S/C20H31N3O3S/c1-15-12-17(14-27-15)20(25)22-9-5-18(6-10-22)23-8-3-4-16(13-23)19(24)21-7-11-26-2/h12,14,16,18H,3-11,13H2,1-2H3,(H,21,24)
• InChIKey: JSOQXTQCZSDAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[(5-methyl-3-thienyl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.602423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.054734
• LogD (pH = 7.4): -0.7481113
• Log P: 1.3231232
• 摩尔折射率: 108.5333 cm^3
• 极化性: 41.369137 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6