4-[5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-yl]morpholine

• ChemBase编号: 825979
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(ncc(CN2C(CCN3CCCC3)CCCC2)cn1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-2-9-25(19(5-1)6-10-23-7-3-4-8-23)17-18-15-21-20(22-16-18)24-11-13-26-14-12-24/h15-16,19H,1-14,17H2
• InChIKey: DGLOMGFTOOAHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-yl]morpholine
• 别名: 4-[5-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)-2-pyrimidinyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9231718
• LogD (pH = 7.4): -0.7184886
• Log P: 1.9539965
• 摩尔折射率: 106.9518 cm^3
• 极化性: 40.698223 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.4
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6