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

• ChemBase编号: 403865
• 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)CCC1N(C)CCCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C15H26N4OS/c1-18-9-5-4-6-12(18)7-8-14(20)16-10-13-11-17-15(21-3)19(13)2/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: MZLRPUGEBFNRTB-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-2-yl)propanamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.557629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8996273
• LogD (pH = 7.4): -0.52906126
• Log P: 1.5828408
• 摩尔折射率: 88.632 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: 0.96
• LOG S: -2.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6