2-{[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine

• ChemBase编号: 566729
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1
• InChI: InChI=1S/C25H25N3O/c1-17-15-18(10-11-23(17)29-2)25-24-21(20-8-3-4-9-22(20)27-24)12-14-28(25)16-19-7-5-6-13-26-19/h3-11,13,15,25,27H,12,14,16H2,1-2H3
• InChIKey: WHVYLLBROUXKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• IUPAC传统名: 2-{[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• 别名: 1-(4-methoxy-3-methylphenyl)-2-(2-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.27153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4469934
• LogD (pH = 7.4): 4.697214
• Log P: 4.701557
• 摩尔折射率: 116.595 cm^3
• 极化性: 46.27032 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 4.5
• LOG S: -5.45
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3