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

• ChemBase编号: 607083
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: s1c(nnc1CCNC(=O)c1ccc(CN2CCCCC2)cc1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C17H23N5OS/c18-17-21-20-15(24-17)8-9-19-16(23)14-6-4-13(5-7-14)12-22-10-2-1-3-11-22/h4-7H,1-3,8-12H2,(H2,18,21)(H,19,23)
• InChIKey: MAFCYPPKZQAHGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.77

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.106339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.670074
• LogD (pH = 7.4): -0.053541172
• Log P: 1.5043476
• 摩尔折射率: 98.8617 cm^3
• 极化性: 36.341515 Å^3
• 极化表面积: 84.14 Å^2