3-[(dimethylamino)methyl]-N-(5-fluoro-2-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 644805
• 分子式: C17H26FN3O3
• 平均质量: 339.4050432
• 单一同位素质量: 339.19581993
• SMILES: C(=O)(N1CC(CN(C)C)(CO)CCC1)Nc1cc(ccc1OC)F
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Nc1cc(F)ccc1OC)CN(C)C
• InChI: InChI=1S/C17H26FN3O3/c1-20(2)10-17(12-22)7-4-8-21(11-17)16(23)19-14-9-13(18)5-6-15(14)24-3/h5-6,9,22H,4,7-8,10-12H2,1-3H3,(H,19,23)
• InChIKey: AFLQINMRHFKOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-N-(5-fluoro-2-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-N-(5-fluoro-2-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: 3-[(dimethylamino)methyl]-N-(5-fluoro-2-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.584593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0238805
• LogD (pH = 7.4): -0.34153455
• Log P: 1.0503374
• 摩尔折射率: 92.3586 cm^3
• 极化性: 34.717728 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.5
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5