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

• ChemBase编号: 614199
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)CCC(CC1)CCn1nccc1
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H27FN4O/c1-23(15-18-5-2-3-6-19(18)21)16-20(26)24-12-7-17(8-13-24)9-14-25-11-4-10-22-25/h2-6,10-11,17H,7-9,12-16H2,1H3
• InChIKey: MGKNFXZBQWLJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: (2-fluorobenzyl)methyl(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.375385
• LogD (pH = 7.4): 2.2073255
• Log P: 2.2406955
• 摩尔折射率: 112.4377 cm^3
• 极化性: 38.567192 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7