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

• ChemBase编号: 568735
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1c(cco1)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1nocc1
• InChI: InChI=1S/C19H24FN3O2/c20-17-4-1-16(2-5-17)13-21-19(24)6-3-15-7-10-23(11-8-15)14-18-9-12-25-22-18/h1-2,4-5,9,12,15H,3,6-8,10-11,13-14H2,(H,21,24)
• InChIKey: OBOCJDWMIFEIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[1-(3-isoxazolylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.712117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33541217
• LogD (pH = 7.4): 1.9826503
• Log P: 2.3508492
• 摩尔折射率: 94.6264 cm^3
• 极化性: 35.996666 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: 2.07
• LOG S: -3.23
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7