N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 468713
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: C(=O)(Cc1onc(c1)C)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C21H28FN3O2/c1-16-12-20(27-23-16)14-21(26)24(2)15-18-7-10-25(11-8-18)9-6-17-4-3-5-19(22)13-17/h3-5,12-13,18H,6-11,14-15H2,1-2H3
• InChIKey: DLFRXPQNGIEKDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.618623
• LogD (pH = 7.4): 1.1197314
• Log P: 2.3105636
• 摩尔折射率: 104.7453 cm^3
• 极化性: 39.519154 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: 2.16
• LOG S: -3.77
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7