3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide

• ChemBase编号: 437060
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: c1(c(onc1C)C)CCC(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C23H32FN3O2/c1-17-22(18(2)29-25-17)8-9-23(28)26(3)16-20-11-14-27(15-12-20)13-10-19-4-6-21(24)7-5-19/h4-7,20H,8-16H2,1-3H3
• InChIKey: KYESBMAEURVJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13784562
• LogD (pH = 7.4): 1.4803119
• Log P: 3.0346923
• 摩尔折射率: 114.6185 cm^3
• 极化性: 43.117813 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: 2.23
• LOG S: -4.07
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8