N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}cyclohexanecarboxamide

• ChemBase编号: 478021
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(C1CCCCC1)NCCCOc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(C1CCCCC1)NCCCOc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c24-21(19-5-2-1-3-6-19)22-11-4-14-26-20-9-7-18(8-10-20)17-23-12-15-25-16-13-23/h7-10,19H,1-6,11-17H2,(H,22,24)
• InChIKey: NUFMWWKUPHOMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}cyclohexanecarboxamide
• IUPAC传统名: N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}cyclohexanecarboxamide
• 别名: N-{3-[4-(4-morpholinylmethyl)phenoxy]propyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.771075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4982741
• LogD (pH = 7.4): 2.6528172
• Log P: 2.7337956
• 摩尔折射率: 103.5996 cm^3
• 极化性: 40.592957 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -2.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8