1-[6-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)hexanoyl]piperidine-4-carboxamide

• ChemBase编号: 221091
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCCCC(=O)N1CCC(C(=O)N)CC1)C2
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCCCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H33N5O3/c25-23(31)17-9-13-28(14-10-17)22(30)8-2-1-5-12-26-24(32)29-15-11-19-18-6-3-4-7-20(18)27-21(19)16-29/h3-4,6-7,17,27H,1-2,5,8-16H2,(H2,25,31)(H,26,32)
• InChIKey: YDASULHULULUMD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277001
• PubChem CID: 42507216

理论计算性质

• Acid pKa: 15.096725
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8896872
• LogD (pH = 7.4): 0.8896912
• Log P: 0.88969123
• 摩尔折射率: 123.2796 cm^3
• 极化性: 48.29334 Å^3
• 极化表面积: 111.53 Å^2
• 可自由旋转的化学键: 7
• 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