3-methyl-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)piperazine

• ChemBase编号: 555143
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CC(NCC2)C)CC1
• Canonical SMILES: CC1NCCN(C1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H31N5O/c1-17-16-29(15-12-25-17)24(30)19-10-13-28(14-11-19)23-20-8-5-9-21(20)26-22(27-23)18-6-3-2-4-7-18/h2-4,6-7,17,19,25H,5,8-16H2,1H3
• InChIKey: UCRFYDLEDKKHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)piperazine
• IUPAC传统名: 3-methyl-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)piperazine
• 别名: 4-{4-[(3-methylpiperazin-1-yl)carbonyl]piperidin-1-yl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9118324
• LogD (pH = 7.4): 3.0395417
• Log P: 3.6730547
• 摩尔折射率: 130.5046 cm^3
• 极化性: 46.127205 Å^3
• 极化表面积: 61.36 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: 2.97
• LOG S: -4.69
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3