4-(1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-2-yl)morpholine

• ChemBase编号: 343095
• 分子式: C21H33FN2O
• 平均质量: 348.4979232
• 单一同位素质量: 348.25769191
• SMILES: N1(C(CN2CC(CCc3ccc(F)cc3)CCC2)(C)C)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H33FN2O/c1-21(2,24-12-14-25-15-13-24)17-23-11-3-4-19(16-23)6-5-18-7-9-20(22)10-8-18/h7-10,19H,3-6,11-17H2,1-2H3
• InChIKey: LHBHCNICVWWQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-2-yl)morpholine
• IUPAC传统名: 4-(1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-2-yl)morpholine
• 别名: 4-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-1,1-dimethylethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5485794
• LogD (pH = 7.4): 1.2336115
• Log P: 4.0684476
• 摩尔折射率: 102.2657 cm^3
• 极化性: 39.81303 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.41
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6