4-[5-(methoxymethyl)thiophene-2-amido]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 546318
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N1CCC(NC(=O)c2sc(cc2)COC)CC1)Nc1ccccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H23N3O3S/c1-25-13-16-7-8-17(26-16)18(23)20-15-9-11-22(12-10-15)19(24)21-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: HCOLGJYQURXKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)thiophene-2-amido]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[5-(methoxymethyl)thiophene-2-amido]-N-phenylpiperidine-1-carboxamide
• 别名: 4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.325295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.130059
• LogD (pH = 7.4): 2.1300588
• Log P: 2.1300592
• 摩尔折射率: 103.1283 cm^3
• 极化性: 38.48501 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5