1-cycloheptyl-N-[(5-methylpyrazin-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 327487
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(CC(C(=O)NCc2ncc(nc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H28N4O2/c1-14-10-21-16(11-20-14)12-22-19(25)15-8-9-18(24)23(13-15)17-6-4-2-3-5-7-17/h10-11,15,17H,2-9,12-13H2,1H3,(H,22,25)
• InChIKey: XLTMNJHGKPADAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(5-methylpyrazin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(5-methylpyrazin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(5-methyl-2-pyrazinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.021999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6298149
• LogD (pH = 7.4): 0.62983006
• Log P: 0.62983036
• 摩尔折射率: 94.5437 cm^3
• 极化性: 37.050804 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.68
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4