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

• ChemBase编号: 516928
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCN(C=O)CC2)CCC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H29N5O2/c30-17-27-12-14-28(15-13-27)24(31)19-8-5-11-29(16-19)23-20-9-4-10-21(20)25-22(26-23)18-6-2-1-3-7-18/h1-3,6-7,17,19H,4-5,8-16H2
• InChIKey: BBOQOKPUQMGONE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6806788
• LogD (pH = 7.4): 3.0654588
• Log P: 3.0734649
• 摩尔折射率: 131.0072 cm^3
• 极化性: 45.804108 Å^3
• 极化表面积: 69.64 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: 3.2
• LOG S: -3.4
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3