N-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 722905
• 分子式: C27H30N2O3S
• 平均质量: 462.6037
• 单一同位素质量: 462.19771383
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2c(OC)cccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H30N2O3S/c1-28(26(30)22-14-17-33-19-22)24(18-20-8-4-3-5-9-20)21-12-15-29(16-13-21)27(31)23-10-6-7-11-25(23)32-2/h3-11,14,17,19,21,24H,12-13,15-16,18H2,1-2H3
• InChIKey: IUIIWGFRZYBNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• 别名: N-{1-[1-(2-methoxybenzoyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5353856
• LogD (pH = 7.4): 4.535386
• Log P: 4.535386
• 摩尔折射率: 132.7474 cm^3
• 极化性: 50.365593 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.57
• LOG S: -5.91
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6