{1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 456796
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(ncc(CN2CCC(C(c3sccc3)O)CC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C16H21N3O2S/c1-21-16-17-9-12(10-18-16)11-19-6-4-13(5-7-19)15(20)14-3-2-8-22-14/h2-3,8-10,13,15,20H,4-7,11H2,1H3
• InChIKey: ITFJKEOULNIQFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30155316
• LogD (pH = 7.4): 1.7817346
• Log P: 1.9880289
• 摩尔折射率: 87.3892 cm^3
• 极化性: 33.62756 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.79
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5