4-(3-benzoylpiperidine-1-carbonyl)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine

• ChemBase编号: 494842
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N2CC(C(=O)c3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C30H34N4O2/c1-20-26-17-23-9-5-10-24(23)18-27(26)32-30(31-20)33-15-12-22(13-16-33)29(36)34-14-6-11-25(19-34)28(35)21-7-3-2-4-8-21/h2-4,7-8,17-18,22,25H,5-6,9-16,19H2,1H3
• InChIKey: VKLTVNZPADTRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-benzoylpiperidine-1-carbonyl)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine
• IUPAC传统名: 4-(3-benzoylpiperidine-1-carbonyl)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine
• 别名: (1-{[1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidinyl]carbonyl}-3-piperidinyl)(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.39444
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8775477
• LogD (pH = 7.4): 5.045096
• Log P: 5.0477257
• 摩尔折射率: 142.6903 cm^3
• 极化性: 55.09416 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -7.13
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4