2-[3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenyl]ethan-1-amine

• ChemBase编号: 840642
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(Cc2cc(ccc2)CCN)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H33N3O/c21-9-7-18-4-3-5-19(16-18)17-23-10-2-1-6-20(23)8-11-22-12-14-24-15-13-22/h3-5,16,20H,1-2,6-15,17,21H2
• InChIKey: NLCUBQONFRRDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenyl]ethan-1-amine
• IUPAC传统名: 2-[3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenyl]ethanamine
• 别名: 2-[3-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.995065
• LogD (pH = 7.4): -2.5340588
• Log P: 2.0993092
• 摩尔折射率: 101.6003 cm^3
• 极化性: 39.87495 Å^3
• 极化表面积: 41.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.06
• 极化表面积: 41.73 Å^2
• 可自由旋转的化学键: 7