1-acetyl-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 842458
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)C)CC(C(=O)NCc2nc3c(cn2)CCC3)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H22N4O2/c1-11(21)20-7-3-5-13(10-20)16(22)18-9-15-17-8-12-4-2-6-14(12)19-15/h8,13H,2-7,9-10H2,1H3,(H,18,22)
• InChIKey: MLUQWZAOLMRFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-acetyl-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• 别名: 1-acetyl-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.070904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28482613
• LogD (pH = 7.4): 0.28484747
• Log P: 0.28484857
• 摩尔折射率: 82.4511 cm^3
• 极化性: 31.469109 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.71
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3