1,4-dimethyl-2-(2-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazine

• ChemBase编号: 566383
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)CCC1N(CCN(C1)C)C
• Canonical SMILES: CN1CCN(C(C1)CCN1CCc2c(C1)c1cc(C)ccc1[nH]2)C
• InChI: InChI=1S/C20H30N4/c1-15-4-5-19-17(12-15)18-14-24(9-7-20(18)21-19)8-6-16-13-22(2)10-11-23(16)3/h4-5,12,16,21H,6-11,13-14H2,1-3H3
• InChIKey: GDLSKDBRHWNBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-2-(2-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazine
• IUPAC传统名: 1,4-dimethyl-2-(2-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazine
• 别名: 2-[2-(1,4-dimethyl-2-piperazinyl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.174927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8866138
• LogD (pH = 7.4): 0.43757161
• Log P: 2.243505
• 摩尔折射率: 102.6307 cm^3
• 极化性: 40.68466 Å^3
• 极化表面积: 25.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -1.5
• 极化表面积: 25.51 Å^2
• 可自由旋转的化学键: 3