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

• ChemBase编号: 459513
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(N2CCOCC2)c(CNCC2COCC2)cccn1
• Canonical SMILES: O1CCN(CC1)c1ncccc1CNCC1COCC1
• InChI: InChI=1S/C15H23N3O2/c1-2-14(11-16-10-13-3-7-20-12-13)15(17-4-1)18-5-8-19-9-6-18/h1-2,4,13,16H,3,5-12H2
• InChIKey: KIYCJFPMILWIPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.348379
• LogD (pH = 7.4): -1.0221084
• Log P: 0.8166981
• 摩尔折射率: 79.5594 cm^3
• 极化性: 30.435154 Å^3
• 极化表面积: 46.62 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: 0.2
• LOG S: -1.57
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5