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

• ChemBase编号: 505946
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCCc1nccnc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1cnccn1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c20-17-5-2-1-4-15(17)13-24-11-3-7-19(26,18(24)25)14-22-8-6-16-12-21-9-10-23-16/h1-2,4-5,9-10,12,22,26H,3,6-8,11,13-14H2
• InChIKey: YFRGONNIFIZEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-{[(2-pyrazin-2-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5208724
• LogD (pH = 7.4): -0.9215599
• Log P: 0.40391198
• 摩尔折射率: 95.2419 cm^3
• 极化性: 36.933544 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.0
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7