N-[3-(piperidin-1-ylmethyl)phenyl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 597929
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C(=O)(N1CCN(c2ncccn2)CC1)Nc1cc(CN2CCCCC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C21H28N6O/c28-21(27-14-12-26(13-15-27)20-22-8-5-9-23-20)24-19-7-4-6-18(16-19)17-25-10-2-1-3-11-25/h4-9,16H,1-3,10-15,17H2,(H,24,28)
• InChIKey: APYKXHTYYQUBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(piperidin-1-ylmethyl)phenyl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(piperidin-1-ylmethyl)phenyl]-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• 别名: N-[3-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.324144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4336716
• LogD (pH = 7.4): 1.2666667
• Log P: 2.6100411
• 摩尔折射率: 113.2347 cm^3
• 极化性: 41.92632 Å^3
• 极化表面积: 64.6 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: 2.08
• LOG S: -3.75
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4