{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 482569
• 分子式: C17H19Cl2N3O
• 平均质量: 352.25826
• 单一同位素质量: 351.0905176
• SMILES: c1(CN2CCC(C(c3ncccc3)O)CC2)c(Cl)cncc1Cl
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C17H19Cl2N3O/c18-14-9-20-10-15(19)13(14)11-22-7-4-12(5-8-22)17(23)16-3-1-2-6-21-16/h1-3,6,9-10,12,17,23H,4-5,7-8,11H2
• InChIKey: WZXQUFGPMFDLKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5520525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2922065
• LogD (pH = 7.4): 2.415338
• Log P: 2.4839487
• 摩尔折射率: 92.2745 cm^3
• 极化性: 36.218307 Å^3
• 极化表面积: 49.25 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: 1.96
• LOG S: -1.13
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4