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

• ChemBase编号: 746666
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H24FN3O2/c25-20-6-4-5-18(15-20)17-28-13-11-19(12-14-28)24(29)27-21-9-10-23(26-16-21)30-22-7-2-1-3-8-22/h1-10,15-16,19H,11-14,17H2,(H,27,29)
• InChIKey: NJQDFUKRYAGNSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.890348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8476964
• LogD (pH = 7.4): 3.6211684
• Log P: 4.441829
• 摩尔折射率: 115.8737 cm^3
• 极化性: 43.88721 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.24
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6