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

• ChemBase编号: 599382
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H31N5O/c1-27-13-15-28(16-14-27)24(30)19-9-6-12-29(17-19)23-20-10-5-11-21(20)25-22(26-23)18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3
• InChIKey: NTLLZHJPZJRIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)piperazine
• 别名: 4-{3-[(4-methyl-1-piperazinyl)carbonyl]-1-piperidinyl}-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: 0
• LogD (pH = 5.5): 1.977816
• LogD (pH = 7.4): 3.6809337
• Log P: 3.8164556
• 摩尔折射率: 131.2265 cm^3
• 极化性: 46.12719 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 4.41
• LOG S: -3.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3