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

• ChemBase编号: 697474
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: CN(CC(=O)N1CCCCC1c1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C20H24FN3O/c1-23(14-16-6-5-10-22-13-16)15-20(25)24-11-3-2-9-19(24)17-7-4-8-18(21)12-17/h4-8,10,12-13,19H,2-3,9,11,14-15H2,1H3
• InChIKey: RZYXXBYAVXQCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[2-(3-fluorophenyl)-1-piperidinyl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3360261
• LogD (pH = 7.4): 2.5078275
• Log P: 2.5926712
• 摩尔折射率: 96.7852 cm^3
• 极化性: 37.246284 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5