[3-(2-methoxyethyl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]methanol

• ChemBase编号: 399982
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(N2CC(CO)(CCC2)CCOC)cc(ncn1)COC
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1ncnc(c1)COC
• InChI: InChI=1S/C15H25N3O3/c1-20-7-5-15(11-19)4-3-6-18(10-15)14-8-13(9-21-2)16-12-17-14/h8,12,19H,3-7,9-11H2,1-2H3
• InChIKey: PVKKHTKZDBDGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[6-(methoxymethyl)-4-pyrimidinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066554
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66052926
• LogD (pH = 7.4): 0.67291045
• Log P: 0.67307067
• 摩尔折射率: 82.5766 cm^3
• 极化性: 31.226065 Å^3
• 极化表面积: 67.71 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: 1
• Log P: -0.37
• LOG S: -1.04
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 7