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

• ChemBase编号: 846038
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O2/c1-24(14-19-6-2-3-11-23-19)15-21(26)25-12-4-5-17(13-25)16-27-20-9-7-18(22)8-10-20/h2-3,6-11,17H,4-5,12-16H2,1H3
• InChIKey: OWEGNNMVRVPNRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6454252
• LogD (pH = 7.4): 2.18023
• Log P: 2.1939056
• 摩尔折射率: 102.5416 cm^3
• 极化性: 39.7767 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