N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 602643
• 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)CCC1CN(CCC1)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C15H26N4OS/c1-18-8-4-5-12(11-18)6-7-14(20)16-9-13-10-17-15(21-3)19(13)2/h10,12H,4-9,11H2,1-3H3,(H,16,20)
• InChIKey: IQKUOTLDFLJRFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.558353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8851616
• LogD (pH = 7.4): -0.24269322
• Log P: 1.4532849
• 摩尔折射率: 88.7618 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6