2-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidin-1-yl)pyridine

• ChemBase编号: 662772
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C1CN(c3ncccc3)CCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C22H24N4O/c27-22(16-6-5-12-25(14-16)21-9-3-4-11-23-21)26-13-10-18-17-7-1-2-8-19(17)24-20(18)15-26/h1-4,7-9,11,16,24H,5-6,10,12-15H2
• InChIKey: ZMLYDMLPXVNENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidin-1-yl)pyridine
• IUPAC传统名: 2-(3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidin-1-yl)pyridine
• 别名: 2-[(1-pyridin-2-ylpiperidin-3-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.36879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2309062
• LogD (pH = 7.4): 3.0669436
• Log P: 3.1106272
• 摩尔折射率: 107.3729 cm^3
• 极化性: 41.70835 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2