2,4-dimethyl-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 591143
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ccn1)C)CN1CC(CNC(=O)c2c(cc(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C20H28N4O/c1-15-6-7-18(16(2)11-15)20(25)22-12-17-5-4-9-24(13-17)14-19-21-8-10-23(19)3/h6-8,10-11,17H,4-5,9,12-14H2,1-3H3,(H,22,25)
• InChIKey: KQQKQNFAIXGWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2,4-dimethyl-N-({1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 2,4-dimethyl-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.563496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87169176
• LogD (pH = 7.4): 2.2788343
• Log P: 2.5062141
• 摩尔折射率: 102.0769 cm^3
• 极化性: 38.546463 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5