{3-ethyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 697599
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(N2CC(CO)(CCC2)CC)cc(N2CCOCC2)ncn1
• Canonical SMILES: CCC1(CO)CCCN(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-2-16(12-21)4-3-5-20(11-16)15-10-14(17-13-18-15)19-6-8-22-9-7-19/h10,13,21H,2-9,11-12H2,1H3
• InChIKey: VZVGHPSSJZGGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}methanol
• 别名: {3-ethyl-1-[6-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7063237
• LogD (pH = 7.4): 1.884249
• Log P: 1.9933751
• 摩尔折射率: 88.6684 cm^3
• 极化性: 32.77738 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.31
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4