N3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 366441
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: C(=O)(N1CC(C(=O)NCc2nnc(s2)CC)CCC1)N(C)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O2S/c1-4-11-16-17-12(22-11)8-15-13(20)10-6-5-7-19(9-10)14(21)18(2)3/h10H,4-9H2,1-3H3,(H,15,20)
• InChIKey: VUQVWEKUYSDMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.134234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42709383
• LogD (pH = 7.4): -0.42709255
• Log P: -0.4270918
• 摩尔折射率: 86.0146 cm^3
• 极化性: 32.184814 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.84
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4