1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 838387
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)CCN2OCCCC2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H26FN3O2/c19-15-5-7-16(8-6-15)20-17-4-3-10-21(14-17)18(23)9-12-22-11-1-2-13-24-22/h5-8,17,20H,1-4,9-14H2
• InChIKey: MLOSICPGFIJMEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: N-(4-fluorophenyl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4119388
• LogD (pH = 7.4): 1.4467412
• Log P: 1.447203
• 摩尔折射率: 92.5913 cm^3
• 极化性: 35.2134 Å^3
• 极化表面积: 44.81 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: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -2.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5