1-cyclohexyl-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 826702
• 分子式: C18H24N2
• 平均质量: 268.39656
• 单一同位素质量: 268.19394878
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C
• Canonical SMILES: CN1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H24N2/c1-20-12-11-15-14-9-5-6-10-16(14)19-17(15)18(20)13-7-3-2-4-8-13/h5-6,9-10,13,18-19H,2-4,7-8,11-12H2,1H3
• InChIKey: KZJDYTNSQHXOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-cyclohexyl-2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-cyclohexyl-2-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.369549
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5965389
• LogD (pH = 7.4): 3.368027
• Log P: 4.1473446
• 摩尔折射率: 84.2895 cm^3
• 极化性: 34.045784 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.58
• LOG S: -3.7
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 1