N-methyl-N-(2-phenyl-1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide

• ChemBase编号: 392275
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCn2ncnc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C24H29N5O2S/c1-27(24(31)22-8-5-15-32-22)21(16-19-6-3-2-4-7-19)20-9-12-28(13-10-20)23(30)11-14-29-18-25-17-26-29/h2-8,15,17-18,20-21H,9-14,16H2,1H3
• InChIKey: SAVIFQLAQYRVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenyl-1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}ethyl)thiophene-2-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}ethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6240072
• LogD (pH = 7.4): 2.624247
• Log P: 2.6242502
• 摩尔折射率: 137.6736 cm^3
• 极化性: 47.69664 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.68
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8