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

• ChemBase编号: 764674
• 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)CN)O
• Canonical SMILES: NCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H30FN3O3/c1-27-17-3-4-18(21)16(11-17)13-24-8-2-7-20(26,19(24)25)14-23-9-5-15(12-22)6-10-23/h3-4,11,15,26H,2,5-10,12-14,22H2,1H3
• InChIKey: UAFRKCJTDQJZSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.7225266
• LogD (pH = 7.4): -4.0462785
• Log P: 0.6934543
• 摩尔折射率: 102.7236 cm^3
• 极化性: 39.886086 Å^3
• 极化表面积: 79.03 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: 1.24
• LOG S: -3.03
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 6