methyl 4-{[(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-yl)amino]methyl}benzoate

• ChemBase编号: 538925
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(NCc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C26H30N4O2/c1-17-23-14-20-4-3-5-21(20)15-24(23)29-26(28-17)30-12-10-22(11-13-30)27-16-18-6-8-19(9-7-18)25(31)32-2/h6-9,14-15,22,27H,3-5,10-13,16H2,1-2H3
• InChIKey: OJNOZBKRYVCXGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.385458
• LogD (pH = 7.4): 2.6762638
• Log P: 4.7226562
• 摩尔折射率: 127.4421 cm^3
• 极化性: 49.45864 Å^3
• 极化表面积: 67.35 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: 4.84
• LOG S: -6.97
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5