1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 679681
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CN2CCOCC2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C18H25FN2O3/c19-16-3-5-17(6-4-16)24-14-15-2-1-7-21(12-15)18(22)13-20-8-10-23-11-9-20/h3-6,15H,1-2,7-14H2
• InChIKey: XTGQXBCQXDYSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(morpholin-4-yl)ethanone
• 别名: 4-(2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9991194
• LogD (pH = 7.4): 1.3793075
• Log P: 1.3871324
• 摩尔折射率: 89.6826 cm^3
• 极化性: 34.76306 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5