4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 640320
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(c(ncc1)C1CCN(C(=O)NCc2ccc(cc2)C)CC1)CC1CCC1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H30N4O/c1-17-5-7-18(8-6-17)15-24-22(27)25-12-9-20(10-13-25)21-23-11-14-26(21)16-19-3-2-4-19/h5-8,11,14,19-20H,2-4,9-10,12-13,15-16H2,1H3,(H,24,27)
• InChIKey: IESQTKMUVSGXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(4-methylbenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.067707
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5878558
• LogD (pH = 7.4): 3.2376902
• Log P: 3.2682078
• 摩尔折射率: 108.1179 cm^3
• 极化性: 41.402344 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: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5