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

• ChemBase编号: 723549
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C(C2CCN(Cc3ccc(cc3)CCN)CC2)C)CCOCC1
• Canonical SMILES: NCCc1ccc(cc1)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H33N3O/c1-17(23-12-14-24-15-13-23)20-7-10-22(11-8-20)16-19-4-2-18(3-5-19)6-9-21/h2-5,17,20H,6-16,21H2,1H3
• InChIKey: SBICRFFRFBJEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenyl]ethan-1-amine
• IUPAC传统名: 2-[4-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenyl]ethanamine
• 别名: 2-[4-({4-[1-(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): -6.7510777
• LogD (pH = 7.4): -2.8146563
• Log P: 2.0145538
• 摩尔折射率: 101.5915 cm^3
• 极化性: 39.874916 Å^3
• 极化表面积: 41.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.94
• 极化表面积: 41.73 Å^2
• 可自由旋转的化学键: 6