N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopentanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 651107
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2nc3c(cn2)CCC3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C20H28N4O2/c25-19(22-13-18-21-12-16-6-3-7-17(16)23-18)14-8-10-24(11-9-14)20(26)15-4-1-2-5-15/h12,14-15H,1-11,13H2,(H,22,25)
• InChIKey: ACVBWFBHSSPVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopentanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopentanecarbonylpiperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.242178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6945614
• LogD (pH = 7.4): 1.6945837
• Log P: 1.6945845
• 摩尔折射率: 99.2063 cm^3
• 极化性: 38.092255 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: 1.44
• LOG S: -3.03
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4