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

• ChemBase编号: 614143
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)CCn2ncnc2)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C24H29N5O2S/c1-27(24(31)21-10-14-32-16-21)22(15-19-5-3-2-4-6-19)20-7-11-28(12-8-20)23(30)9-13-29-18-25-17-26-29/h2-6,10,14,16-18,20,22H,7-9,11-13,15H2,1H3
• InChIKey: LSDQGEZTLKVNQF-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-3-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-3-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}ethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4915676
• LogD (pH = 7.4): 2.4918077
• Log P: 2.4918108
• 摩尔折射率: 137.8895 cm^3
• 极化性: 47.69116 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: -3.63
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8