N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 747571
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)nnsc1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1csnn1
• InChI: InChI=1S/C14H23N5OS/c1-18-7-4-12(5-8-18)19-6-2-3-11(9-19)15-14(20)13-10-21-17-16-13/h10-12H,2-9H2,1H3,(H,15,20)
• InChIKey: BAXVQTIWAJLHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3-thiadiazole-4-carboxamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.717822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9322217
• LogD (pH = 7.4): -1.3497744
• Log P: 0.53316534
• 摩尔折射率: 84.6405 cm^3
• 极化性: 31.995102 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -1.35
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3