1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase编号: 365702
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O3/c21-17-3-5-18(6-4-17)27-14-15-2-1-9-24(12-15)19(25)13-23-10-7-16(8-11-23)20(22)26/h3-6,15-16H,1-2,7-14H2,(H2,22,26)
• InChIKey: OXYOPGIHBFUGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• 别名: 1-(2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.174114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2691816
• LogD (pH = 7.4): 0.4236521
• Log P: 0.87180096
• 摩尔折射率: 100.8122 cm^3
• 极化性: 38.969532 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6