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

• ChemBase编号: 621044
• 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)N2CCC(CC2)N)CCC1
• Canonical SMILES: NC1CCN(CC1)C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H31N5O/c25-19-11-14-28(15-12-19)24(30)18-8-5-13-29(16-18)23-20-9-4-10-21(20)26-22(27-23)17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16,25H2
• InChIKey: FECFLGLBRXVBBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35787264
• LogD (pH = 7.4): 0.7265123
• Log P: 3.2234204
• 摩尔折射率: 130.5582 cm^3
• 极化性: 46.12719 Å^3
• 极化表面积: 75.35 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: 2.62
• LOG S: -4.39
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3