2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 377877
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: c1(CC(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cc1c(C)noc1C
• InChI: InChI=1S/C25H34FN3O3/c1-18-23(19(2)32-27-18)14-25(30)29(17-22-7-5-13-31-22)15-20-9-11-28(12-10-20)16-21-6-3-4-8-24(21)26/h3-4,6,8,20,22H,5,7,9-17H2,1-2H3
• InChIKey: VNLBYVLMUHLEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23024788
• LogD (pH = 7.4): 1.9968797
• Log P: 2.7200515
• 摩尔折射率: 123.5172 cm^3
• 极化性: 46.853405 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.41
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8