N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 396076
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(C)C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C22H30FN3O2/c1-16(2)20-14-21(28-24-20)22(27)25(3)15-17-8-11-26(12-9-17)13-10-18-6-4-5-7-19(18)23/h4-7,14,16-17H,8-13,15H2,1-3H3
• InChIKey: IPUXMCOUZCCETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-isopropyl-N-methyl-1,2-oxazole-5-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-3-isopropyl-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6613242
• LogD (pH = 7.4): 2.404025
• Log P: 3.5739202
• 摩尔折射率: 109.8953 cm^3
• 极化性: 41.155613 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 3.05
• LOG S: -4.05
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6