N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-yl)butanamide

• ChemBase编号: 479657
• 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)CCCN1CCCCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CCCN1CCCCC1
• InChI: InChI=1S/C15H26N4OS/c1-18-13(12-17-15(18)21-2)11-16-14(20)7-6-10-19-8-4-3-5-9-19/h12H,3-11H2,1-2H3,(H,16,20)
• InChIKey: DATKBRGZFCAADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-4-(piperidin-1-yl)butanamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.557792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9572618
• LogD (pH = 7.4): -0.58007914
• Log P: 1.5230737
• 摩尔折射率: 88.9618 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7