N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(piperidin-1-yl)benzamide

• ChemBase编号: 639185
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1nc(sc1CCNC(=O)c1ccc(N2CCCCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)NCCc1nnc(s1)C
• InChI: InChI=1S/C17H22N4OS/c1-13-19-20-16(23-13)9-10-18-17(22)14-5-7-15(8-6-14)21-11-3-2-4-12-21/h5-8H,2-4,9-12H2,1H3,(H,18,22)
• InChIKey: XEFSPDOWSIVBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(piperidin-1-yl)benzamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(piperidin-1-yl)benzamide
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-piperidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.70209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9230742
• LogD (pH = 7.4): 1.9385346
• Log P: 1.9387352
• 摩尔折射率: 95.0146 cm^3
• 极化性: 34.74332 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5