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

• ChemBase编号: 519095
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)CCN1OCCCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CCN1CCCCO1
• InChI: InChI=1S/C20H30FN3O2/c1-22(20(25)10-13-24-12-4-5-14-26-24)18-8-6-11-23(16-18)15-17-7-2-3-9-19(17)21/h2-3,7,9,18H,4-6,8,10-16H2,1H3
• InChIKey: RPFVCNLTCWAZHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.05389303
• LogD (pH = 7.4): 1.5745562
• Log P: 1.9158217
• 摩尔折射率: 100.9402 cm^3
• 极化性: 39.261665 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 3.74
• LOG S: -0.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6