1-(carbamoylmethyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 524447
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: c1(n(c(cn1)CNC(=O)C1CN(CC(=O)N)CCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C14H23N5O2S/c1-18-11(7-17-14(18)22-2)6-16-13(21)10-4-3-5-19(8-10)9-12(15)20/h7,10H,3-6,8-9H2,1-2H3,(H2,15,20)(H,16,21)
• InChIKey: PFAQDKGCZDFSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.136813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6381657
• LogD (pH = 7.4): -0.86944455
• Log P: -0.43089086
• 摩尔折射率: 87.4155 cm^3
• 极化性: 33.633896 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.12
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6