1-cyclopentanecarbonyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 688355
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCCCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCCn1ccnc1C
• InChI: InChI=1S/C19H30N4O2/c1-15-20-10-14-22(15)11-4-9-21-18(24)16-7-12-23(13-8-16)19(25)17-5-2-3-6-17/h10,14,16-17H,2-9,11-13H2,1H3,(H,21,24)
• InChIKey: ZEMCJOVGCYCJHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[3-(2-methylimidazol-1-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.798531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34708753
• LogD (pH = 7.4): 0.420819
• Log P: 0.6657928
• 摩尔折射率: 97.2079 cm^3
• 极化性: 37.49985 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.26
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6