2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 710524
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H26N4OS/c1-15-20-10-13-22(15)12-9-17-7-3-4-11-23(17)19(24)21-16-6-5-8-18(14-16)25-2/h5-6,8,10,13-14,17H,3-4,7,9,11-12H2,1-2H3,(H,21,24)
• InChIKey: NYHPWJXFVAEKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.175415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9401946
• LogD (pH = 7.4): 2.7081196
• Log P: 2.9530644
• 摩尔折射率: 105.2088 cm^3
• 极化性: 39.71896 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: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5