3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 746225
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Nc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H26N4O/c1-15-4-2-6-18(12-15)22-20(25)24-10-3-5-17(14-24)19-21-9-11-23(19)13-16-7-8-16/h2,4,6,9,11-12,16-17H,3,5,7-8,10,13-14H2,1H3,(H,22,25)
• InChIKey: BRUSDRBJFXVKNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6060116
• LogD (pH = 7.4): 3.243859
• Log P: 3.272642
• 摩尔折射率: 100.3087 cm^3
• 极化性: 37.70803 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: 2.46
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4