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

• ChemBase编号: 701567
• 分子式: C25H37FN4O2
• 平均质量: 444.5852832
• 单一同位素质量: 444.29005466
• SMILES: c1(c(onc1C)C)CCC(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCc1c(C)noc1C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H37FN4O2/c1-19-23(20(2)32-27-19)11-12-25(31)30(15-14-28(3)4)17-21-8-7-13-29(16-21)18-22-9-5-6-10-24(22)26/h5-6,9-10,21H,7-8,11-18H2,1-4H3
• InChIKey: RWRYEUNHQTWVBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5688148
• LogD (pH = 7.4): 0.9558957
• Log P: 2.8062325
• 摩尔折射率: 127.7838 cm^3
• 极化性: 48.396725 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.38
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 9