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

• ChemBase编号: 721397
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: N1(C(CN2CCC(Cc3ccc(F)cc3)CC2)(C)C)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H31FN2O/c1-20(2,23-11-13-24-14-12-23)16-22-9-7-18(8-10-22)15-17-3-5-19(21)6-4-17/h3-6,18H,7-16H2,1-2H3
• InChIKey: KRFBYNZOWOTUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-methylpropan-2-yl)morpholine
• IUPAC传统名: 4-(1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-methylpropan-2-yl)morpholine
• 别名: 4-{2-[4-(4-fluorobenzyl)-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): 0.03612733
• LogD (pH = 7.4): 0.9835513
• Log P: 3.5459251
• 摩尔折射率: 97.7417 cm^3
• 极化性: 37.970135 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.89
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5