N-(3-ethoxyphenyl)-4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 718046
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)Nc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)NC(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C19H24N2O3S/c1-2-24-16-6-3-5-15(13-16)20-19(23)21-10-8-14(9-11-21)18(22)17-7-4-12-25-17/h3-7,12-14,18,22H,2,8-11H2,1H3,(H,20,23)
• InChIKey: VWNUHQWDXUTUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxyphenyl)-4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-ethoxyphenyl)-4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carboxamide
• 别名: N-(3-ethoxyphenyl)-4-[hydroxy(2-thienyl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Log P: 2.9996815
• 摩尔折射率: 100.3179 cm^3
• 极化性: 38.05874 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.942639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9996812
• LogD (pH = 7.4): 2.9996803

Provided by Chembridge

• Log P: 3.04
• LOG S: -4.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2