1-({[(2-fluorophenyl)methyl](2-hydroxyethyl)carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 852227
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCO)CN1CCC(C(=O)N)CC1
• Canonical SMILES: OCCN(C(=O)CN1CCC(CC1)C(=O)N)Cc1ccccc1F
• InChI: InChI=1S/C17H24FN3O3/c18-15-4-2-1-3-14(15)11-21(9-10-22)16(23)12-20-7-5-13(6-8-20)17(19)24/h1-4,13,22H,5-12H2,(H2,19,24)
• InChIKey: UHMOUSHXYOSSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(2-fluorophenyl)methyl](2-hydroxyethyl)carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(2-fluorophenyl)methyl](2-hydroxyethyl)carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[(2-fluorobenzyl)(2-hydroxyethyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.465747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1430044
• LogD (pH = 7.4): -0.5491492
• Log P: -0.24819663
• 摩尔折射率: 89.0137 cm^3
• 极化性: 34.130753 Å^3
• 极化表面积: 86.87 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: 2
• Log P: -0.08
• LOG S: -2.9
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 7