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

• ChemBase编号: 559321
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCNCC2)CC1
• Canonical SMILES: O=C(N1CCNCC1)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c29-23(28-15-11-24-12-16-28)18-9-13-27(14-10-18)22-19-7-4-8-20(19)25-21(26-22)17-5-2-1-3-6-17/h1-3,5-6,18,24H,4,7-16H2
• InChIKey: VNBKIFKUKSWGFW-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-4-carbonyl)piperazine
• IUPAC传统名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)piperazine
• 别名: 2-phenyl-4-[4-(piperazin-1-ylcarbonyl)piperidin-1-yl]-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): 0.5796995
• LogD (pH = 7.4): 2.6934454
• Log P: 3.2625604
• 摩尔折射率: 126.0858 cm^3
• 极化性: 44.283653 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: 2.48
• LOG S: -4.17
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3