1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 518822
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c3c(c2)cc(cc3)F)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H25FN4O2/c1-23(2)7-8-24-12-13(3-6-18(24)25)19(26)21-11-16-10-14-9-15(20)4-5-17(14)22-16/h4-5,9-10,13,22H,3,6-8,11-12H2,1-2H3,(H,21,26)
• InChIKey: YLRAHNBWWVGBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.925891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0660722
• LogD (pH = 7.4): -0.3107582
• Log P: 0.78860354
• 摩尔折射率: 98.3725 cm^3
• 极化性: 38.653637 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.27
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5