N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 560878
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CCN2OCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCN1CCCCO1
• InChI: InChI=1S/C19H28FN3O2/c20-18-8-2-1-6-16(18)14-22-10-5-7-17(15-22)21-19(24)9-12-23-11-3-4-13-25-23/h1-2,6,8,17H,3-5,7,9-15H2,(H,21,24)
• InChIKey: XYBGIKPFSMQIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.090379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08249076
• LogD (pH = 7.4): 1.4492822
• Log P: 1.6921456
• 摩尔折射率: 96.0435 cm^3
• 极化性: 37.42367 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -1.72
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6