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

• ChemBase编号: 641639
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(c(ncc(c1OC)C)CN1CC(CO)(CCC1)CC)C
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C17H28N2O2/c1-5-17(12-20)7-6-8-19(11-17)10-15-14(3)16(21-4)13(2)9-18-15/h9,20H,5-8,10-12H2,1-4H3
• InChIKey: UEKWWJLKNFREMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0717325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41296223
• LogD (pH = 7.4): 1.9802934
• Log P: 2.4047508
• 摩尔折射率: 85.8546 cm^3
• 极化性: 33.464924 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5