1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(methylamino)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 556444
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)NC)O
• Canonical SMILES: CNC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H30FN3O3/c1-22-16-6-10-23(11-7-16)14-20(26)8-3-9-24(19(20)25)13-15-12-17(27-2)4-5-18(15)21/h4-5,12,16,22,26H,3,6-11,13-14H2,1-2H3
• InChIKey: DSAAYTJKEFKHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(methylamino)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(methylamino)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[4-(methylamino)piperidin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.454614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.65642
• LogD (pH = 7.4): -2.6702454
• Log P: 0.50898737
• 摩尔折射率: 102.6802 cm^3
• 极化性: 39.886086 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.99
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6