4-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine

• ChemBase编号: 364364
• 分子式: C29H33FN4O2
• 平均质量: 488.5963232
• 单一同位素质量: 488.25875454
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N2CCC(CC2)Oc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C29H33FN4O2/c1-19-26-17-21-3-2-4-22(21)18-27(26)32-29(31-19)34-13-9-20(10-14-34)28(35)33-15-11-25(12-16-33)36-24-7-5-23(30)6-8-24/h5-8,17-18,20,25H,2-4,9-16H2,1H3
• InChIKey: PQRBDRCZXVWWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine
• IUPAC传统名: 4-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine
• 别名: 2-(4-{[4-(4-fluorophenoxy)-1-piperidinyl]carbonyl}-1-piperidinyl)-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6892037
• LogD (pH = 7.4): 4.856752
• Log P: 4.8593817
• 摩尔折射率: 138.8459 cm^3
• 极化性: 53.512363 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -7.68
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4