1-cycloheptyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 818414
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(CC(C(=O)N(Cc2nc(c[nH]2)C)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-14-11-20-17(21-14)13-22(2)19(25)15-9-10-18(24)23(12-15)16-7-5-3-4-6-8-16/h11,15-16H,3-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: PJCFBLRHRZPYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5335926
• LogD (pH = 7.4): 1.1428602
• Log P: 1.1620759
• 摩尔折射率: 96.5582 cm^3
• 极化性: 37.49995 Å^3
• 极化表面积: 69.3 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: 1.75
• LOG S: -3.59
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4