1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 751902
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(c(ccn1)OC)OC)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COc1ccnc(c1OC)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H25N3O3/c1-14-4-5-17(21-12-14)19(23)7-10-22(11-8-19)13-15-18(25-3)16(24-2)6-9-20-15/h4-6,9,12,23H,7-8,10-11,13H2,1-3H3
• InChIKey: WZVMYBGZZCDSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.399258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13874827
• LogD (pH = 7.4): 1.0675269
• Log P: 1.1110002
• 摩尔折射率: 95.5868 cm^3
• 极化性: 37.387135 Å^3
• 极化表面积: 67.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -0.9
• 极化表面积: 67.71 Å^2