(4S)-3,3,4-trimethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 769426
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(ncc(CN2CC([C@](CC2)(O)C)(C)C)cn1)N1CCOCC1
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H28N4O2/c1-16(2)13-20(5-4-17(16,3)22)12-14-10-18-15(19-11-14)21-6-8-23-9-7-21/h10-11,22H,4-9,12-13H2,1-3H3/t17-/m0/s1
• InChIKey: GOPRNPWKEXFTPX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2281218
• LogD (pH = 7.4): 0.5196758
• Log P: 1.129773
• 摩尔折射率: 91.8359 cm^3
• 极化性: 35.00069 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.2
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3