3-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-4-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 605625
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)CC1N(Cc3ccc(cc3)C)CCNC1=O)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C26H30N4O3/c1-17-3-5-18(6-4-17)15-29-12-10-27-26(32)24(29)14-25(31)30-11-9-23-21(16-30)20-13-19(33-2)7-8-22(20)28-23/h3-8,13,24,28H,9-12,14-16H2,1-2H3,(H,27,32)
• InChIKey: FYRYLIIVECLRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-4-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-(2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-4-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.202323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0414886
• LogD (pH = 7.4): 2.0595589
• Log P: 2.1153696
• 摩尔折射率: 128.0811 cm^3
• 极化性: 50.30415 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.35
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4