N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 780222
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCC1=CCCCC1)C1OCCNC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1CNCCO1)CCC1=CCCCC1
• InChI: InChI=1S/C20H27FN2O2/c21-18-8-6-17(7-9-18)15-23(12-10-16-4-2-1-3-5-16)20(24)19-14-22-11-13-25-19/h4,6-9,19,22H,1-3,5,10-15H2
• InChIKey: PPXKPQNKUQOZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]morpholine-2-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-fluorobenzyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.949429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6681383
• LogD (pH = 7.4): 2.3645291
• Log P: 2.861464
• 摩尔折射率: 97.3154 cm^3
• 极化性: 37.48959 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6