N-ethyl-2-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 648665
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(ncc(CN2CCN(CC(=O)NCC)CC2)cn1)N1CCCCC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H30N6O/c1-2-19-17(25)15-23-10-8-22(9-11-23)14-16-12-20-18(21-13-16)24-6-4-3-5-7-24/h12-13H,2-11,14-15H2,1H3,(H,19,25)
• InChIKey: KWGLJZTWNMEETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-(4-{[2-(1-piperidinyl)-5-pyrimidinyl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.35989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59755105
• LogD (pH = 7.4): 0.6284153
• Log P: 0.7269725
• 摩尔折射率: 101.3838 cm^3
• 极化性: 38.262245 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.61
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6