N-methyl-N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-3-carboxamide

• ChemBase编号: 563537
• 分子式: C23H26N4O2S2
• 平均质量: 454.60814
• 单一同位素质量: 454.14971809
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3cscc3)C)Cc3ccccc3)CC2)c(nns1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1snnc1C)Cc1ccccc1)C)c1ccsc1
• InChI: InChI=1S/C23H26N4O2S2/c1-16-21(31-25-24-16)23(29)27-11-8-18(9-12-27)20(14-17-6-4-3-5-7-17)26(2)22(28)19-10-13-30-15-19/h3-7,10,13,15,18,20H,8-9,11-12,14H2,1-2H3
• InChIKey: DHKQXSDKQIWDOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}thiophene-3-carboxamide
• 别名: N-methyl-N-(1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5456042
• LogD (pH = 7.4): 3.5456045
• Log P: 3.5456045
• 摩尔折射率: 124.9578 cm^3
• 极化性: 46.59704 Å^3
• 极化表面积: 66.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.65
• 极化表面积: 66.4 Å^2