N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(piperidin-3-yl)benzamide

• ChemBase编号: 464725
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C22H28N4O/c1-15-19-8-3-9-20(19)26-21(25-15)10-12-24-22(27)17-6-2-5-16(13-17)18-7-4-11-23-14-18/h2,5-6,13,18,23H,3-4,7-12,14H2,1H3,(H,24,27)
• InChIKey: RIEFJZUABVMDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(piperidin-3-yl)benzamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.008306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68078256
• LogD (pH = 7.4): 0.16115417
• Log P: 2.6543293
• 摩尔折射率: 107.913 cm^3
• 极化性: 40.977196 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.26
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5