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

• ChemBase编号: 353933
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)NCC(c2ccccc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)NCC(c1ccccc1)C
• InChI: InChI=1S/C27H32N4O/c1-18(20-7-4-3-5-8-20)17-28-26(32)21-11-13-31(14-12-21)27-29-19(2)24-15-22-9-6-10-23(22)16-25(24)30-27/h3-5,7-8,15-16,18,21H,6,9-14,17H2,1-2H3,(H,28,32)
• InChIKey: UYFNDMKAAOVNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(2-phenylpropyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(2-phenylpropyl)piperidine-4-carboxamide
• 别名: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-(2-phenylpropyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.649942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0487223
• LogD (pH = 7.4): 5.21627
• Log P: 5.2188993
• 摩尔折射率: 129.5878 cm^3
• 极化性: 50.26826 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -7.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5