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

• ChemBase编号: 341183
• 分子式: C28H32N2O2S
• 平均质量: 460.63088
• 单一同位素质量: 460.21844927
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2c(c(ccc2)C)C)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cccc(c1C)C)Cc1ccccc1)C)c1ccsc1
• InChI: InChI=1S/C28H32N2O2S/c1-20-8-7-11-25(21(20)2)28(32)30-15-12-23(13-16-30)26(18-22-9-5-4-6-10-22)29(3)27(31)24-14-17-33-19-24/h4-11,14,17,19,23,26H,12-13,15-16,18H2,1-3H3
• InChIKey: ZZDZDXQKILFTKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7198997
• LogD (pH = 7.4): 5.7199
• Log P: 5.7199
• 摩尔折射率: 136.3666 cm^3
• 极化性: 51.37585 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.3
• LOG S: -6.61
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6