N-methyl-N-{1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-2-carboxamide

• ChemBase编号: 349592
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: C(=O)(N(C(C1CCN(C(=O)C2COCC2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(C1CCOC1)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O3S/c1-25(24(28)22-8-5-15-30-22)21(16-18-6-3-2-4-7-18)19-9-12-26(13-10-19)23(27)20-11-14-29-17-20/h2-8,15,19-21H,9-14,16-17H2,1H3
• InChIKey: XQGIBBGZEMNWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(tetrahydro-3-furanylcarbonyl)-4-piperidinyl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1036665
• LogD (pH = 7.4): 3.1036668
• Log P: 3.1036668
• 摩尔折射率: 119.3935 cm^3
• 极化性: 45.81336 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6