3-[(dimethylamino)methyl]-N-(3-fluoro-4-methylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 675628
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: C(=O)(N1CC(CN(C)C)(CO)CCC1)Nc1cc(c(cc1)C)F
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Nc1ccc(c(c1)F)C)CN(C)C
• InChI: InChI=1S/C17H26FN3O2/c1-13-5-6-14(9-15(13)18)19-16(23)21-8-4-7-17(11-21,12-22)10-20(2)3/h5-6,9,22H,4,7-8,10-12H2,1-3H3,(H,19,23)
• InChIKey: KFOYMHFNLNGAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-N-(3-fluoro-4-methylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-N-(3-fluoro-4-methylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: 3-[(dimethylamino)methyl]-N-(3-fluoro-4-methylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.245202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3527957
• LogD (pH = 7.4): 0.32957155
• Log P: 1.7214302
• 摩尔折射率: 90.9366 cm^3
• 极化性: 33.935886 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.81
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4