{1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 633182
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C17H28N2O3/c1-4-7-17(13-20)8-5-10-19(12-17)11-14-16(22-3)15(21-2)6-9-18-14/h6,9,20H,4-5,7-8,10-13H2,1-3H3
• InChIKey: SMWYFUZUURERFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.071272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2321251
• LogD (pH = 7.4): 1.5384948
• Log P: 1.6648055
• 摩尔折射率: 86.8364 cm^3
• 极化性: 34.295692 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: 2.18
• LOG S: -2.3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7