4-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 686566
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(C2CCN(Cc3ccc(cc3)O)CC2)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H28N2O2/c1-15(20-10-12-22-13-11-20)17-6-8-19(9-7-17)14-16-2-4-18(21)5-3-16/h2-5,15,17,21H,6-14H2,1H3
• InChIKey: QWSKIDYNMAWGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 4-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.622821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3029096
• LogD (pH = 7.4): 0.06532236
• Log P: 1.8549573
• 摩尔折射率: 90.344 cm^3
• 极化性: 35.32165 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.18
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4