3-(4-fluorophenoxymethyl)-N-(2-methoxypyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 682800
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C(=O)(N1CC(COc2ccc(F)cc2)CCC1)Nc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1NC(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O3/c1-25-18-17(5-2-10-21-18)22-19(24)23-11-3-4-14(12-23)13-26-16-8-6-15(20)7-9-16/h2,5-10,14H,3-4,11-13H2,1H3,(H,22,24)
• InChIKey: DHGSUSXQKDRRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-N-(2-methoxypyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-N-(2-methoxypyridin-3-yl)piperidine-1-carboxamide
• 别名: 3-[(4-fluorophenoxy)methyl]-N-(2-methoxypyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.062185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8406725
• LogD (pH = 7.4): 2.840854
• Log P: 2.8409472
• 摩尔折射率: 96.9307 cm^3
• 极化性: 36.420544 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 3.18
• LOG S: -4.54
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5