N-(2-fluoro-4-methylphenyl)-3-(3-methoxypropyl)piperidine-1-carboxamide

• ChemBase编号: 497868
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(N1CC(CCC1)CCCOC)Nc1c(cc(cc1)C)F
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C17H25FN2O2/c1-13-7-8-16(15(18)11-13)19-17(21)20-9-3-5-14(12-20)6-4-10-22-2/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,21)
• InChIKey: MFOFSBVIWYPORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-3-(3-methoxypropyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-3-(3-methoxypropyl)piperidine-1-carboxamide
• 别名: N-(2-fluoro-4-methylphenyl)-3-(3-methoxypropyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.561035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.29181
• LogD (pH = 7.4): 3.291782
• Log P: 3.2918103
• 摩尔折射率: 87.1442 cm^3
• 极化性: 32.476654 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5