5-phenyl-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]pentan-1-one

• ChemBase编号: 317677
• 分子式: C27H27N3O
• 平均质量: 409.52278
• 单一同位素质量: 409.2154125
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CCCCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)CCCCc1ccccc1
• InChI: InChI=1S/C27H27N3O/c31-25(16-7-4-12-20-10-2-1-3-11-20)30-19-17-22-21-13-5-6-14-23(21)29-26(22)27(30)24-15-8-9-18-28-24/h1-3,5-6,8-11,13-15,18,27,29H,4,7,12,16-17,19H2
• InChIKey: WRXHGBJQASVTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]pentan-1-one
• IUPAC传统名: 5-phenyl-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]pentan-1-one
• 别名: 2-(5-phenylpentanoyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.144181
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1629815
• LogD (pH = 7.4): 5.1683936
• Log P: 5.168463
• 摩尔折射率: 123.3492 cm^3
• 极化性: 49.02819 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -7.2
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6