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

• ChemBase编号: 547317
• 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(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H26FN3O2/c19-15-5-3-6-16(13-15)20-17-7-4-9-21(14-17)18(23)8-11-22-10-1-2-12-24-22/h3,5-6,13,17,20H,1-2,4,7-12,14H2
• InChIKey: UCOVXPLLPQTPIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.944386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4418118
• LogD (pH = 7.4): 1.4471347
• Log P: 1.447203
• 摩尔折射率: 92.5913 cm^3
• 极化性: 35.21356 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