5-methanesulfonyl-2-[(4-methoxyphenyl)methyl]-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 462083
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)Cc1ccc(cc1)OC)C1CNCCC1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-24-15-7-5-13(6-8-15)10-17-20-12-16(25(2,22)23)18(21-17)14-4-3-9-19-11-14/h5-8,12,14,19H,3-4,9-11H2,1-2H3
• InChIKey: PSSOHPGUNMJIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-[(4-methoxyphenyl)methyl]-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-[(4-methoxyphenyl)methyl]-4-(piperidin-3-yl)pyrimidine
• 别名: 2-(4-methoxybenzyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.552977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8342614
• LogD (pH = 7.4): -0.46027043
• Log P: 1.384282
• 摩尔折射率: 97.4045 cm^3
• 极化性: 38.332607 Å^3
• 极化表面积: 81.18 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.47
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5