N-[(3,4-dimethoxyphenyl)methyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-amine

• ChemBase编号: 398646
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(NCc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(CNC2CCN(CC2)c2nc(C)c3c(n2)cc2c(c3)CCC2)ccc1OC
• InChI: InChI=1S/C26H32N4O2/c1-17-22-14-19-5-4-6-20(19)15-23(22)29-26(28-17)30-11-9-21(10-12-30)27-16-18-7-8-24(31-2)25(13-18)32-3/h7-8,13-15,21,27H,4-6,9-12,16H2,1-3H3
• InChIKey: WDKDEDYEGJWDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-amine
• 别名: N-(3,4-dimethoxybenzyl)-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0593365
• LogD (pH = 7.4): 2.3126154
• Log P: 4.4038367
• 摩尔折射率: 128.3432 cm^3
• 极化性: 50.080864 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -6.15
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4