2-({1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 315447
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(C(=O)N2CCC(Oc3ncccn3)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C16H19N3O3S/c1-21-11-13-3-4-14(23-13)15(20)19-9-5-12(6-10-19)22-16-17-7-2-8-18-16/h2-4,7-8,12H,5-6,9-11H2,1H3
• InChIKey: RGDCWOHUAQFWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-[(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}piperidin-4-yl)oxy]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5998124
• LogD (pH = 7.4): 1.5998225
• Log P: 1.5998226
• 摩尔折射率: 87.7654 cm^3
• 极化性: 33.239933 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 0.98
• LOG S: -2.47
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5