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

• ChemBase编号: 524002
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ccc(c2)F)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCc1cc(F)ccc1C)C
• InChI: InChI=1S/C18H26FN3O2/c1-13-4-6-16(19)10-15(13)11-20-18(24)14-5-7-17(23)22(12-14)9-8-21(2)3/h4,6,10,14H,5,7-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: KJZARTUIRVILFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.236244 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.0135145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5714139
• LogD (pH = 7.4): 0.18390006
• Log P: 1.2832618
• 摩尔折射率: 92.4497 cm^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.74