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

• ChemBase编号: 433100
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCC(CC1)C(N1CCOCC1)C)F
• InChI: InChI=1S/C19H26F2N2O3/c1-14(22-10-12-25-13-11-22)15-6-8-23(9-7-15)18(24)16-4-2-3-5-17(16)26-19(20)21/h2-5,14-15,19H,6-13H2,1H3
• InChIKey: BUXQIAYCGKJSFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.18504 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13327922
• LogD (pH = 7.4): 1.906689
• Log P: 2.7258067
• 摩尔折射率: 95.1643 cm^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.12