2-[2-(2H-1,3-benzodioxol-4-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine

• ChemBase编号: 702198
• 分子式: C25H23N3O2
• 平均质量: 397.46902
• 单一同位素质量: 397.17902699
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1c2OCOc2ccc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C25H23N3O2/c1-16-6-4-10-21(26-16)24-23-19(18-8-2-3-9-20(18)27-23)12-13-28(24)14-17-7-5-11-22-25(17)30-15-29-22/h2-11,24,27H,12-15H2,1H3
• InChIKey: VHCRMKIROYCTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2H-1,3-benzodioxol-4-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• IUPAC传统名: 2-[2-(2H-1,3-benzodioxol-4-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• 别名: 2-(1,3-benzodioxol-4-ylmethyl)-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.130151
• LogD (pH = 7.4): 4.2508216
• Log P: 4.2525997
• 摩尔折射率: 115.5241 cm^3
• 极化性: 46.163086 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.17
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3