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

• ChemBase编号: 791250
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(n(c(cn1)CNC(=O)C1CN(C(C)C)CCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C15H26N4OS/c1-11(2)19-7-5-6-12(10-19)14(20)16-8-13-9-17-15(21-4)18(13)3/h9,11-12H,5-8,10H2,1-4H3,(H,16,20)
• InChIKey: PFGHXQNUXJLZJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.482802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8438846
• LogD (pH = 7.4): -0.6672326
• Log P: 1.6714514
• 摩尔折射率: 88.6761 cm^3
• 极化性: 34.229404 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5