4-({1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 860527
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(N2C(CN3CCOCC3)CCCC2)nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H33N5O/c1-16-22-19(17-5-7-21-8-6-17)14-20(23-16)25-9-3-2-4-18(25)15-24-10-12-26-13-11-24/h14,17-18,21H,2-13,15H2,1H3
• InChIKey: GVMYPGQEMKXZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-2-yl}methyl)morpholine
• 别名: 4-{[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-2-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7769578
• LogD (pH = 7.4): -0.48664328
• Log P: 2.1647584
• 摩尔折射率: 106.0177 cm^3
• 极化性: 40.541714 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.48
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4