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

• ChemBase编号: 359844
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2C(COC)CCCC2)CC1
• Canonical SMILES: COCC1CCCCN1C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C26H34N4O2/c1-32-18-21-10-5-6-15-30(21)26(31)20-13-16-29(17-14-20)25-22-11-7-12-23(22)27-24(28-25)19-8-3-2-4-9-19/h2-4,8-9,20-21H,5-7,10-18H2,1H3
• InChIKey: FTHAWHWMSILBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methoxymethyl)piperidine-1-carbonyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[2-(methoxymethyl)piperidine-1-carbonyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• 别名: 4-(4-{[2-(methoxymethyl)-1-piperidinyl]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): 4.1846366
• LogD (pH = 7.4): 4.572021
• Log P: 4.5801315
• 摩尔折射率: 138.1861 cm^3
• 极化性: 48.9715 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -6.16
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4