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

• ChemBase编号: 369098
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)NCC2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)NCC1CCOCC1
• InChI: InChI=1S/C24H32N4O2/c1-16-21-13-19-3-2-4-20(19)14-22(21)27-24(26-16)28-9-5-18(6-10-28)23(29)25-15-17-7-11-30-12-8-17/h13-14,17-18H,2-12,15H2,1H3,(H,25,29)
• InChIKey: HWRKJSFRLXTJHW-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-(oxan-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.550011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0924017
• LogD (pH = 7.4): 3.2599494
• Log P: 3.262579
• 摩尔折射率: 119.0421 cm^3
• 极化性: 46.12706 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.53
• LOG S: -6.06
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4