N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyloxane-4-carboxamide

• ChemBase编号: 664492
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)C1CCOCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)C1CCOCC1
• InChI: InChI=1S/C19H27FN2O2/c1-21(19(23)15-8-11-24-12-9-15)17-6-4-10-22(14-17)13-16-5-2-3-7-18(16)20/h2-3,5,7,15,17H,4,6,8-14H2,1H3
• InChIKey: PDEGQYYHNPCQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyloxane-4-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyloxane-4-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27486974
• LogD (pH = 7.4): 1.8781155
• Log P: 2.1894536
• 摩尔折射率: 93.0693 cm^3
• 极化性: 35.894833 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.48
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4