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

• ChemBase编号: 625637
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)ncoc1CC
• Canonical SMILES: CCN(C(=O)c1ncoc1CC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H30FN3O2/c1-3-20-21(24-16-28-20)22(27)26(4-2)15-18-8-6-11-25(14-18)12-10-17-7-5-9-19(23)13-17/h5,7,9,13,16,18H,3-4,6,8,10-12,14-15H2,1-2H3
• InChIKey: MDMRPHKFCJRCHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46445695
• LogD (pH = 7.4): 2.210652
• Log P: 3.3626714
• 摩尔折射率: 109.4438 cm^3
• 极化性: 41.154053 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8