3-(2-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-4-(3-methylbut-2-en-1-yl)piperazin-2-one

• ChemBase编号: 657732
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12c([nH]c3c1cccc3C)CCN(C(=O)CC1C(=O)NCCN1CC=C(C)C)C2
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N1CCc2c(C1)c1cccc(c1[nH]2)C)C
• InChI: InChI=1S/C23H30N4O2/c1-15(2)7-10-26-12-9-24-23(29)20(26)13-21(28)27-11-8-19-18(14-27)17-6-4-5-16(3)22(17)25-19/h4-7,20,25H,8-14H2,1-3H3,(H,24,29)
• InChIKey: ZJELQKXMFUMSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-4-(3-methylbut-2-en-1-yl)piperazin-2-one
• IUPAC传统名: 3-(2-{6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-4-(3-methylbut-2-en-1-yl)piperazin-2-one
• 别名: 4-(3-methyl-2-buten-1-yl)-3-[2-(6-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.346501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8993857
• LogD (pH = 7.4): 1.8618736
• Log P: 1.9098139
• 摩尔折射率: 116.1235 cm^3
• 极化性: 45.32666 Å^3
• 极化表面积: 68.44 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -4.03
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4