N-{1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperidin-4-yl}acetamide

• ChemBase编号: 458915
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCC(NC(=O)C)CC2)nc1)C1CNCCC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H27N5O3S/c1-12(23)20-14-5-8-22(9-6-14)17-19-11-15(26(2,24)25)16(21-17)13-4-3-7-18-10-13/h11,13-14,18H,3-10H2,1-2H3,(H,20,23)
• InChIKey: QNMWSNRJNVYDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperidin-4-yl}acetamide
• 别名: N-{1-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.622268
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0365734
• LogD (pH = 7.4): -2.781117
• Log P: -0.9022462
• 摩尔折射率: 100.7952 cm^3
• 极化性: 39.01936 Å^3
• 极化表面积: 104.29 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: 6
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.79
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4