1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 670394
• 分子式: C14H27NO4
• 平均质量: 273.36848
• 单一同位素质量: 273.19400835
• SMILES: N1(C(=O)C(OC)(C)C)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)C(OC)(C)C
• InChI: InChI=1S/C14H27NO4/c1-13(2,19-4)12(17)15-8-5-6-14(10-15,11-16)7-9-18-3/h16H,5-11H2,1-4H3
• InChIKey: FGCXBQGWZHLYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• 别名: [3-(2-methoxyethyl)-1-(2-methoxy-2-methylpropanoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2080576
• LogD (pH = 7.4): 0.20805758
• Log P: 0.2080576
• 摩尔折射率: 73.9872 cm^3
• 极化性: 29.029442 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.28
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6