N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide

• ChemBase编号: 444925
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H30FN3O2/c1-22(20(26)15-23-11-8-18(25)9-12-23)17-6-4-10-24(14-17)13-16-5-2-3-7-19(16)21/h2-3,5,7,17-18,25H,4,6,8-15H2,1H3
• InChIKey: IXBUYKVFIIITPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-(4-hydroxy-1-piperidinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.179247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5250561
• LogD (pH = 7.4): 0.43951833
• Log P: 0.978006
• 摩尔折射率: 101.4719 cm^3
• 极化性: 39.19009 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.29
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5