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

• ChemBase编号: 464280
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H33N5O2/c31-18-17-28-13-15-30(16-14-28)25(32)20-9-11-29(12-10-20)24-21-7-4-8-22(21)26-23(27-24)19-5-2-1-3-6-19/h1-3,5-6,20,31H,4,7-18H2
• InChIKey: CFIAKQYHPNAYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)piperazin-1-yl]ethanol
• 别名: 2-(4-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.29385
• LogD (pH = 7.4): 2.879484
• Log P: 2.9785712
• 摩尔折射率: 137.6728 cm^3
• 极化性: 48.58251 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.97
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5