{[2-(morpholin-4-yl)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine

• ChemBase编号: 770072
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(N2CCOCC2)c(CNCc2ncccc2)cccn1
• Canonical SMILES: O1CCN(CC1)c1ncccc1CNCc1ccccn1
• InChI: InChI=1S/C16H20N4O/c1-2-6-18-15(5-1)13-17-12-14-4-3-7-19-16(14)20-8-10-21-11-9-20/h1-7,17H,8-13H2
• InChIKey: AYNJZJBRDJDUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(4-morpholinyl)-3-pyridinyl]-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40448108
• LogD (pH = 7.4): 1.1492513
• Log P: 1.3861958
• 摩尔折射率: 82.8992 cm^3
• 极化性: 31.797201 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.09
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5