3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 751404
• 分子式: C19H30FN3O3
• 平均质量: 367.4582032
• 单一同位素质量: 367.22712006
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CCN(C)C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(CCN(C)C)C)F
• InChI: InChI=1S/C19H30FN3O3/c1-21(2)10-11-22(3)14-19(25)8-5-9-23(18(19)24)13-15-12-16(26-4)6-7-17(15)20/h6-7,12,25H,5,8-11,13-14H2,1-4H3
• InChIKey: GZDCLEOHANOZLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5038095
• LogD (pH = 7.4): -0.91192174
• Log P: 1.0403203
• 摩尔折射率: 100.5429 cm^3
• 极化性: 38.77052 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 1.04
• LOG S: -2.77
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8