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

• ChemBase编号: 629820
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: c1(n(c(cn1)CNC(=O)C1CN(C(=O)N)CCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C13H21N5O2S/c1-17-10(7-16-13(17)21-2)6-15-11(19)9-4-3-5-18(8-9)12(14)20/h7,9H,3-6,8H2,1-2H3,(H2,14,20)(H,15,19)
• InChIKey: CAYURDRZTVWPLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.956655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3033486
• LogD (pH = 7.4): -0.20994404
• Log P: -0.20858274
• 摩尔折射率: 82.4566 cm^3
• 极化性: 31.425545 Å^3
• 极化表面积: 93.25 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: 2
• Log P: -1.6
• LOG S: -1.42
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4