N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 427307
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: [nH]1c(c(c2c1cccc2)CCNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H32N4O3/c1-17-19(20-4-2-3-5-21(20)25-17)8-9-24-23(29)18-6-7-22(28)27(16-18)11-10-26-12-14-30-15-13-26/h2-5,18,25H,6-16H2,1H3,(H,24,29)
• InChIKey: HCEURLCIYXUPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.766676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1157675
• LogD (pH = 7.4): 0.9609747
• Log P: 0.9956226
• 摩尔折射率: 117.2578 cm^3
• 极化性: 46.249462 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.45
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7