1-[(4-methoxyphenyl)methyl]-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 313256
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CN1CCN(c2ncccn2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)c(CN2CCN(CC2)c2ncccn2)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C29H31N5O2/c1-36-26-8-6-21(7-9-26)19-34-27-18-23-5-2-4-22(23)16-24(27)17-25(28(34)35)20-32-12-14-33(15-13-32)29-30-10-3-11-31-29/h3,6-11,16-18H,2,4-5,12-15,19-20H2,1H3
• InChIKey: AOUDDFZOGFKWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-(4-methoxybenzyl)-3-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5916169
• LogD (pH = 7.4): 4.115628
• Log P: 4.352737
• 摩尔折射率: 143.3696 cm^3
• 极化性: 53.692112 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 3.63
• LOG S: -4.74
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5