N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 748627
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: N(C(=O)C1OCCNC1)(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1CNCCO1)Cc1ccncc1
• InChI: InChI=1S/C18H20FN3O2/c19-16-3-1-14(2-4-16)12-22(13-15-5-7-20-8-6-15)18(23)17-11-21-9-10-24-17/h1-8,17,21H,9-13H2
• InChIKey: BVAPHBYWBLUZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.91168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.009972
• LogD (pH = 7.4): 0.79439735
• Log P: 1.292946
• 摩尔折射率: 88.4981 cm^3
• 极化性: 34.27485 Å^3
• 极化表面积: 54.46 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: 0.34
• LOG S: -1.9
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5