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

• ChemBase编号: 488811
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(CC(C(=O)NCc2n(ccn2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1nccn1C
• InChI: InChI=1S/C18H28N4O2/c1-21-11-10-19-16(21)12-20-18(24)14-8-9-17(23)22(13-14)15-6-4-2-3-5-7-15/h10-11,14-15H,2-9,12-13H2,1H3,(H,20,24)
• InChIKey: IPWDVNHRAFCIRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47871014
• LogD (pH = 7.4): 1.0127964
• Log P: 1.0307057
• 摩尔折射率: 91.9667 cm^3
• 极化性: 35.65772 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.46
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4