3-chloro-4-({4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 610410
• 分子式: C17H20ClNO2S
• 平均质量: 337.8642
• 单一同位素质量: 337.09032757
• SMILES: c1(c(cc(cc1)O)Cl)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C17H20ClNO2S/c18-15-10-14(20)4-3-13(15)11-19-7-5-12(6-8-19)17(21)16-2-1-9-22-16/h1-4,9-10,12,17,20-21H,5-8,11H2
• InChIKey: ZTCWZJWPPGVEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-chloro-4-({4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}methyl)phenol
• 别名: 3-chloro-4-({4-[hydroxy(2-thienyl)methyl]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.776016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8141514
• LogD (pH = 7.4): 3.380156
• Log P: 3.526892
• 摩尔折射率: 91.1014 cm^3
• 极化性: 35.36125 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -2.73
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4