4-({1-[3-(difluoromethoxy)benzoyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 666028
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCCCC1CN1CCOCC1)F
• InChI: InChI=1S/C18H24F2N2O3/c19-18(20)25-16-6-3-4-14(12-16)17(23)22-7-2-1-5-15(22)13-21-8-10-24-11-9-21/h3-4,6,12,15,18H,1-2,5,7-11,13H2
• InChIKey: ZEKXMNDOQDOKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(difluoromethoxy)benzoyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[3-(difluoromethoxy)benzoyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-({1-[3-(difluoromethoxy)benzoyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5702299
• LogD (pH = 7.4): 2.6791224
• Log P: 2.7506025
• 摩尔折射率: 90.3077 cm^3
• 极化性: 34.357384 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: 1.53
• LOG S: -3.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5