1-(carbamoylmethyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 411373
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(cnc1)CNC(=O)C1CN(CC(=O)N)CCC1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C1CCCN(C1)CC(=O)N)C
• InChI: InChI=1S/C16H27N5O2/c1-12(2)8-21-11-18-6-14(21)7-19-16(23)13-4-3-5-20(9-13)10-15(17)22/h6,11-13H,3-5,7-10H2,1-2H3,(H2,17,22)(H,19,23)
• InChIKey: YAHFHEBJFZHLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.31551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0975127
• LogD (pH = 7.4): -0.9677741
• Log P: -0.49905482
• 摩尔折射率: 88.9275 cm^3
• 极化性: 34.233875 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.08
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7