3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide

• ChemBase编号: 221226
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NC1CC(NC(C1)(C)C)(C)C)C2
• Canonical SMILES: O=C(NC1CC(C)(C)NC(C1)(C)C)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H35N5O2/c1-23(2)13-16(14-24(3,4)28-23)26-21(30)9-11-25-22(31)29-12-10-18-17-7-5-6-8-19(17)27-20(18)15-29/h5-8,16,27-28H,9-15H2,1-4H3,(H,25,31)(H,26,30)
• InChIKey: WSJQMQLECJBGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide

登记号

• PubChem SID: 164277136
• PubChem CID: 42507373

理论计算性质

• Acid pKa: 15.088133
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.9722061
• LogD (pH = 7.4): -1.535792
• Log P: 1.2601101
• 摩尔折射率: 122.4922 cm^3
• 极化性: 48.61631 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds