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

• ChemBase编号: 609569
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN(CCN1CCCC1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccccc1F)CCN1CCCC1
• InChI: InChI=1S/C20H30FN3O2/c1-22(13-14-23-10-4-5-11-23)16-20(26)9-6-12-24(19(20)25)15-17-7-2-3-8-18(17)21/h2-3,7-8,26H,4-6,9-16H2,1H3
• InChIKey: KHQALHMFRLTXOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0724652
• LogD (pH = 7.4): -0.44120213
• Log P: 1.603789
• 摩尔折射率: 101.6207 cm^3
• 极化性: 39.19002 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.28
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7