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

• ChemBase编号: 686135
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)COc1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C21H26FN3O2/c1-24(13-17-5-3-9-23-12-17)15-21(26)25-10-4-6-18(14-25)16-27-20-8-2-7-19(22)11-20/h2-3,5,7-9,11-12,18H,4,6,10,13-16H2,1H3
• InChIKey: NJAQLXSTTNSQQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85492766
• LogD (pH = 7.4): 2.0274272
• Log P: 2.1124337
• 摩尔折射率: 103.0638 cm^3
• 极化性: 39.77604 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: 2.94
• LOG S: -3.12
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7