1-[(3-chloropyridin-4-yl)methyl]-4-[(dimethylamino)methyl]piperidin-4-ol

• ChemBase编号: 653592
• 分子式: C14H22ClN3O
• 平均质量: 283.79698
• 单一同位素质量: 283.14514002
• SMILES: N1(Cc2c(Cl)cncc2)CCC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(CC1)Cc1ccncc1Cl)C
• InChI: InChI=1S/C14H22ClN3O/c1-17(2)11-14(19)4-7-18(8-5-14)10-12-3-6-16-9-13(12)15/h3,6,9,19H,4-5,7-8,10-11H2,1-2H3
• InChIKey: XWNOZIRNQSNNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloropyridin-4-yl)methyl]-4-[(dimethylamino)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(3-chloropyridin-4-yl)methyl]-4-[(dimethylamino)methyl]piperidin-4-ol
• 别名: 1-[(3-chloropyridin-4-yl)methyl]-4-[(dimethylamino)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.331298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6065106
• LogD (pH = 7.4): -1.7443126
• Log P: 0.5614877
• 摩尔折射率: 78.8816 cm^3
• 极化性: 30.828325 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.59
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4