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

• ChemBase编号: 859729
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C)C
• InChI: InChI=1S/C20H27FN4O2/c1-23(2)8-9-25-12-14(4-7-19(25)26)20(27)24(3)13-17-11-15-10-16(21)5-6-18(15)22-17/h5-6,10-11,14,22H,4,7-9,12-13H2,1-3H3
• InChIKey: XSVRMMICFZANST-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]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.72259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8423961
• LogD (pH = 7.4): -0.08708214
• Log P: 1.0122796
• 摩尔折射率: 103.2692 cm^3
• 极化性: 40.49288 Å^3
• 极化表面积: 59.65 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: 1
• Log P: 0.86
• LOG S: -2.67
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6