4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(3,4-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 721888
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2cc(c(cc2)C)C)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H28N4O/c1-15-3-6-19(13-16(15)2)23-21(26)24-10-7-18(8-11-24)20-22-9-12-25(20)14-17-4-5-17/h3,6,9,12-13,17-18H,4-5,7-8,10-11,14H2,1-2H3,(H,23,26)
• InChIKey: LQEYSDMQXIVWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(3,4-dimethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.804035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9498038
• LogD (pH = 7.4): 3.5996382
• Log P: 3.6301558
• 摩尔折射率: 105.5039 cm^3
• 极化性: 39.47219 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4