N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204620
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1ncc2c(c1)c1ccccc1[nH]2)NCCCN1CCOCC1
• InChI: InChI=1S/C19H22N4O2/c24-19(20-6-3-7-23-8-10-25-11-9-23)17-12-15-14-4-1-2-5-16(14)22-18(15)13-21-17/h1-2,4-5,12-13,22H,3,6-11H2,(H,20,24)
• InChIKey: OXAKSUIMQAPKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164260530
• PubChem CID: 1769208

理论计算性质

• Acid pKa: 12.418143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27101156
• LogD (pH = 7.4): 1.0607758
• Log P: 1.1934837
• 摩尔折射率: 96.8774 cm^3
• 极化性: 39.393093 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 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