N-[(4-fluorophenyl)methyl]-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 472280
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(onc(c1)C)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1onc(c1)C
• InChI: InChI=1S/C20H26FN3O2/c1-15-12-19(26-23-15)14-24-10-8-16(9-11-24)4-7-20(25)22-13-17-2-5-18(21)6-3-17/h2-3,5-6,12,16H,4,7-11,13-14H2,1H3,(H,22,25)
• InChIKey: UNSVTWFDYPTBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6263275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3956309
• LogD (pH = 7.4): 1.3762095
• Log P: 2.3207486
• 摩尔折射率: 99.6176 cm^3
• 极化性: 37.754463 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.2
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7