1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 378877
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: N1(C(=O)CN(C2CCNCC2)C)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O/c1-24(20-10-12-23-13-11-20)16-21(26)25-14-2-3-18(15-25)5-4-17-6-8-19(22)9-7-17/h6-9,18,20,23H,2-5,10-16H2,1H3
• InChIKey: WZLHJYUNTSVOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-[methyl(piperidin-4-yl)amino]ethanone
• 别名: N-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-N-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0199673
• LogD (pH = 7.4): -0.4237564
• Log P: 2.3333027
• 摩尔折射率: 103.9717 cm^3
• 极化性: 40.327938 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6