1-cyclopentyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 404515
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(CC(C(=O)NCc2n(ccn2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1nccn1C
• InChI: InChI=1S/C16H24N4O2/c1-19-9-8-17-14(19)10-18-16(22)12-6-7-15(21)20(11-12)13-4-2-3-5-13/h8-9,12-13H,2-7,10-11H2,1H3,(H,18,22)
• InChIKey: NJPBPKKMQXKXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(1-methylimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.41042718
• LogD (pH = 7.4): 0.12365894
• Log P: 0.14156833
• 摩尔折射率: 82.7647 cm^3
• 极化性: 31.985662 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.546698
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 0.19
• LOG S: -2.98
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4