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

• ChemBase编号: 753746
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: c1(c(cc(cc1)O)Cl)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C18H27ClN2O2/c1-14(21-8-10-23-11-9-21)15-4-6-20(7-5-15)13-16-2-3-17(22)12-18(16)19/h2-3,12,14-15,22H,4-11,13H2,1H3
• InChIKey: JTIJWKNQMFVDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-chloro-4-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 3-chloro-4-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.977104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9695193
• LogD (pH = 7.4): 1.3903397
• Log P: 2.3350532
• 摩尔折射率: 95.1488 cm^3
• 极化性: 37.18468 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: 2.5
• LOG S: -2.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4