1-{1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 863265
• 分子式: C17H24Cl2N2O2
• 平均质量: 359.29066
• 单一同位素质量: 358.12148338
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C17H24Cl2N2O2/c18-15-1-2-16(23)17(19)14(15)11-20-7-3-12(4-8-20)21-9-5-13(22)6-10-21/h1-2,12-13,22-23H,3-11H2
• InChIKey: BQSMYVOBNFYUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-(2,6-dichloro-3-hydroxybenzyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 7.3571644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9627452
• LogD (pH = 7.4): 0.5825273
• Log P: 0.78462315
• 摩尔折射率: 95.3666 cm^3
• 极化性: 37.180077 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.18
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3