2-(cyclohex-1-en-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 344756
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(c2ncccn2)CC(NC(=O)CC2=CCCCC2)CCC1
• Canonical SMILES: O=C(CC1=CCCCC1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H24N4O/c22-16(12-14-6-2-1-3-7-14)20-15-8-4-11-21(13-15)17-18-9-5-10-19-17/h5-6,9-10,15H,1-4,7-8,11-13H2,(H,20,22)
• InChIKey: GPAXVQLFLOOXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.341444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2183456
• LogD (pH = 7.4): 2.2204895
• Log P: 2.220517
• 摩尔折射率: 88.329 cm^3
• 极化性: 33.127766 Å^3
• 极化表面积: 58.12 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: 2.63
• LOG S: -4.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4