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

• ChemBase编号: 753534
• 分子式: C23H20ClN3
• 平均质量: 373.878
• 单一同位素质量: 373.13457534
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)Cc1ncccc1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1
• InChI: InChI=1S/C23H20ClN3/c24-17-7-5-6-16(14-17)23-22-20(19-9-1-2-10-21(19)26-22)11-13-27(23)15-18-8-3-4-12-25-18/h1-10,12,14,23,26H,11,13,15H2
• InChIKey: QZEURCPRIZAFPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271517
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8585305
• LogD (pH = 7.4): 4.948572
• Log P: 4.9498515
• 摩尔折射率: 109.8954 cm^3
• 极化性: 43.818577 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.61
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3