1-[(4-fluoro-2-methoxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 390051
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2c(cc(cc2)F)OC)CC1
• Canonical SMILES: COc1cc(F)ccc1CN1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H26FN3O3/c1-31-23-15-20(26)8-7-19(23)17-29-13-11-18(12-14-29)25(30)28-21-9-10-24(27-16-21)32-22-5-3-2-4-6-22/h2-10,15-16,18H,11-14,17H2,1H3,(H,28,30)
• InChIKey: UMWGOJZIKKYVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-2-methoxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(4-fluoro-2-methoxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(4-fluoro-2-methoxybenzyl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1228323
• LogD (pH = 7.4): 3.8221054
• Log P: 4.284158
• 摩尔折射率: 122.3369 cm^3
• 极化性: 46.410767 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.25
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6