2-(2-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 484262
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(Cc2c(cc(cc2)C)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C19H26N4O/c1-14-5-6-16(15(2)10-14)11-22-8-3-4-17(12-22)19-21-7-9-23(19)13-18(20)24/h5-7,9-10,17H,3-4,8,11-13H2,1-2H3,(H2,20,24)
• InChIKey: CHENUODSTDQFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-{2-[1-(2,4-dimethylbenzyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.866841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6008198
• LogD (pH = 7.4): 0.14127451
• Log P: 2.2664065
• 摩尔折射率: 96.5243 cm^3
• 极化性: 36.9224 Å^3
• 极化表面积: 64.15 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: 1.61
• LOG S: -2.96
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5