1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 550765
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)COc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C21H26FN3O2/c1-24(13-17-8-10-23-11-9-17)15-21(26)25-12-2-3-18(14-25)16-27-20-6-4-19(22)5-7-20/h4-11,18H,2-3,12-16H2,1H3
• InChIKey: XODABIONKZFQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7409305
• LogD (pH = 7.4): 2.0034702
• Log P: 2.1124337
• 摩尔折射率: 103.0638 cm^3
• 极化性: 39.77562 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.14
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7