N-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}methyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 536150
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(oc(c(c1)C)C)CN1CC(CNC(=O)Cn2nccc2)CCC1
• Canonical SMILES: O=C(Cn1cccn1)NCC1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C18H26N4O2/c1-14-9-17(24-15(14)2)12-21-7-3-5-16(11-21)10-19-18(23)13-22-8-4-6-20-22/h4,6,8-9,16H,3,5,7,10-13H2,1-2H3,(H,19,23)
• InChIKey: MSBQRIRINOGUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}methyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}methyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-({1-[(4,5-dimethyl-2-furyl)methyl]piperidin-3-yl}methyl)-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.060546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5863996
• LogD (pH = 7.4): 0.15736462
• Log P: 1.3224887
• 摩尔折射率: 105.1296 cm^3
• 极化性: 35.706993 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.79
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6