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

• ChemBase编号: 852271
• 分子式: C27H30N2O3S
• 平均质量: 462.6037
• 单一同位素质量: 462.19771383
• SMILES: C(=O)(N(C(C1CCN(C(=O)COc2ccccc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)COc1ccccc1
• InChI: InChI=1S/C27H30N2O3S/c1-28(27(31)25-13-8-18-33-25)24(19-21-9-4-2-5-10-21)22-14-16-29(17-15-22)26(30)20-32-23-11-6-3-7-12-23/h2-13,18,22,24H,14-17,19-20H2,1H3
• InChIKey: WGSWTDRJLWCWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(2-phenoxyacetyl)piperidin-4-yl]-2-phenylethyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-(2-phenoxyacetyl)piperidin-4-yl]-2-phenylethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{1-[1-(phenoxyacetyl)-4-piperidinyl]-2-phenylethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 16.586504
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.488226
• LogD (pH = 7.4): 4.488226
• Log P: 4.488226
• 摩尔折射率: 131.3599 cm^3
• 极化性: 50.58796 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8