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

• ChemBase编号: 430004
• 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)NCCc2nnc(s2)C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H23N5O2S/c1-10-16-17-12(22-10)6-7-15-13(20)11-5-4-8-19(9-11)14(21)18(2)3/h11H,4-9H2,1-3H3,(H,15,20)
• InChIKey: HGHXMFBEAHSLNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.098434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8906181
• LogD (pH = 7.4): -0.890615
• Log P: -0.8906149
• 摩尔折射率: 86.0871 cm^3
• 极化性: 32.18432 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: -0.42
• LOG S: -2.52
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4