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

• ChemBase编号: 696525
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(C(C2CCN(Cc3cc(c(cc3)O)Cl)CC2)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H27ClN2O2/c1-14(21-8-10-23-11-9-21)16-4-6-20(7-5-16)13-15-2-3-18(22)17(19)12-15/h2-3,12,14,16,22H,4-11,13H2,1H3
• InChIKey: JYQXICLNMHOWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-chloro-4-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 2-chloro-4-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.969872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9526801
• LogD (pH = 7.4): 1.3335769
• Log P: 1.8636087
• 摩尔折射率: 95.1488 cm^3
• 极化性: 37.197723 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: 2.14
• LOG S: -1.91
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4