N1,N1-dimethyl-N3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 674721
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: C(=O)(N1CC(C(=O)NCc2n(c(nc2)SC)C)CCC1)N(C)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-18(2)15(22)20-7-5-6-11(10-20)13(21)16-8-12-9-17-14(23-4)19(12)3/h9,11H,5-8,10H2,1-4H3,(H,16,21)
• InChIKey: KHPBPYHJDZPJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.294404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14400345
• LogD (pH = 7.4): 0.23740809
• Log P: 0.23876938
• 摩尔折射率: 92.25 cm^3
• 极化性: 35.089546 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.08
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4