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

• ChemBase编号: 620943
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c2c(C(=O)NCC3CCN(Cc4oc(cc4)C)CC3)cccc2)ncc[nH]1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C22H26N4O2/c1-16-6-7-18(28-16)15-26-12-8-17(9-13-26)14-25-22(27)20-5-3-2-4-19(20)21-23-10-11-24-21/h2-7,10-11,17H,8-9,12-15H2,1H3,(H,23,24)(H,25,27)
• InChIKey: PNMSZUHUIFMDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.355766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0327249
• LogD (pH = 7.4): 1.2621431
• Log P: 2.4255505
• 摩尔折射率: 120.5118 cm^3
• 极化性: 42.153545 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6