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

• ChemBase编号: 736937
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(CN(Cc2ncccc2)CC2OCCC2)cccn1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncccc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H28N4O2/c1-2-8-22-19(6-1)16-24(17-20-7-4-12-27-20)15-18-5-3-9-23-21(18)25-10-13-26-14-11-25/h1-3,5-6,8-9,20H,4,7,10-17H2
• InChIKey: AZOVIRZYDKSECK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2792602
• LogD (pH = 7.4): 2.152113
• Log P: 2.1878326
• 摩尔折射率: 106.4486 cm^3
• 极化性: 40.96818 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.08
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7