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

• ChemBase编号: 512827
• 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)C2OCCC2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(C1CCCO1)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O3S/c1-25(24(28)22-10-6-16-30-22)20(17-18-7-3-2-4-8-18)19-11-13-26(14-12-19)23(27)21-9-5-15-29-21/h2-4,6-8,10,16,19-21H,5,9,11-15,17H2,1H3
• InChIKey: AGFJPJMGHFYIED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.953323
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4149544
• LogD (pH = 7.4): 3.4149544
• Log P: 3.4149544
• 摩尔折射率: 119.1375 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: 2.45
• LOG S: -3.28
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6