1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(3-hydroxypropyl)amino]methyl}piperidin-2-one

• ChemBase编号: 678563
• 分子式: C17H25FN2O4
• 平均质量: 340.3898032
• 单一同位素质量: 340.17983551
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCCO
• Canonical SMILES: OCCCNCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C17H25FN2O4/c1-24-14-4-5-15(18)13(10-14)11-20-8-2-6-17(23,16(20)22)12-19-7-3-9-21/h4-5,10,19,21,23H,2-3,6-9,11-12H2,1H3
• InChIKey: FTDZJOUYLNDPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(3-hydroxypropyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(3-hydroxypropyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(3-hydroxypropyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452835
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.053457
• LogD (pH = 7.4): -1.6219398
• Log P: 0.008485543
• 摩尔折射率: 88.3868 cm^3
• 极化性: 34.230465 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.91
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8