4-[1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidine-4-carbonyl]morpholine

• ChemBase编号: 534081
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C16H24N4O4S/c1-12-17-11-14(25(2,22)23)15(18-12)19-5-3-13(4-6-19)16(21)20-7-9-24-10-8-20/h11,13H,3-10H2,1-2H3
• InChIKey: RTRNMJHVDVQFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidine-4-carbonyl]morpholine
• IUPAC传统名: 4-[1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidine-4-carbonyl]morpholine
• 别名: 4-({1-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]piperidin-4-yl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 19.545084
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.31543776
• LogD (pH = 7.4): -0.3152012
• Log P: -0.31519818
• 摩尔折射率: 95.1644 cm^3
• 极化性: 36.39205 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.41
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 3