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

• ChemBase编号: 638693
• 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)N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H31N5O/c1-27-14-16-29(17-15-27)24(30)19-10-12-28(13-11-19)23-20-8-5-9-21(20)25-22(26-23)18-6-3-2-4-7-18/h2-4,6-7,19H,5,8-17H2,1H3
• InChIKey: LEMHWINQRIKBAK-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-4-carbonyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)piperazine
• 别名: 4-{4-[(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): 1.828004
• LogD (pH = 7.4): 3.534875
• Log P: 3.670516
• 摩尔折射率: 131.3805 cm^3
• 极化性: 46.127205 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: 3.32
• LOG S: -3.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3