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

• ChemBase编号: 704753
• 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(Cc2cc(c(cc2)OC)F)CC1
• Canonical SMILES: COc1ccc(cc1F)CN1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H26FN3O3/c1-31-23-9-7-18(15-22(23)26)17-29-13-11-19(12-14-29)25(30)28-20-8-10-24(27-16-20)32-21-5-3-2-4-6-21/h2-10,15-16,19H,11-14,17H2,1H3,(H,28,30)
• InChIKey: GMHPZRMQPJRBMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.890344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9903201
• LogD (pH = 7.4): 3.7250044
• Log P: 4.284158
• 摩尔折射率: 122.3369 cm^3
• 极化性: 46.41086 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: 4.44
• LOG S: -5.08
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6