5-(methoxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 634647
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(sc(cc1)COC)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-24-15-18-9-10-19(25-18)20(23)21-11-13-22-12-5-8-17(14-22)16-6-3-2-4-7-16/h2-4,6-7,9-10,17H,5,8,11-15H2,1H3,(H,21,23)
• InChIKey: WUFXDOGXUXTFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.889096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0135968
• LogD (pH = 7.4): 2.7545338
• Log P: 3.3364472
• 摩尔折射率: 103.0019 cm^3
• 极化性: 39.406067 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.2
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7