{1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 478209
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: c1(c(ncc(c1OC)C)CN1CC(CO)(CCC1)CCOC)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C18H30N2O3/c1-14-10-19-16(15(2)17(14)23-4)11-20-8-5-6-18(12-20,13-21)7-9-22-3/h10,21H,5-9,11-13H2,1-4H3
• InChIKey: XQXZYSIVXVCGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26785335
• LogD (pH = 7.4): 1.2569371
• Log P: 1.6111988
• 摩尔折射率: 92.5345 cm^3
• 极化性: 35.99881 Å^3
• 极化表面积: 54.82 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: 1.28
• LOG S: -1.64
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7