N-methyl-N-(2-phenyl-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide

• ChemBase编号: 654144
• 分子式: C28H30N2O2S
• 平均质量: 458.615
• 单一同位素质量: 458.20279921
• SMILES: C(=O)(N(C(C1CCN(C(=O)/C=C/c2ccccc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C28H30N2O2S/c1-29(28(32)26-13-8-20-33-26)25(21-23-11-6-3-7-12-23)24-16-18-30(19-17-24)27(31)15-14-22-9-4-2-5-10-22/h2-15,20,24-25H,16-19,21H2,1H3/b15-14+
• InChIKey: NNNMOVPYHVDTJA-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenyl-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[(2E)-3-phenyl-2-propenoyl]-4-piperidinyl}ethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.3307533
• LogD (pH = 7.4): 5.3307543
• Log P: 5.3307543
• 摩尔折射率: 135.814 cm^3
• 极化性: 51.58974 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.45
• LOG S: -6.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7