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

• ChemBase编号: 516621
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(ncc(CN2CC([C@](CC2)(O)COC)(C)C)cn1)N1CCOCC1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H30N4O3/c1-17(2)13-21(5-4-18(17,23)14-24-3)12-15-10-19-16(20-11-15)22-6-8-25-9-7-22/h10-11,23H,4-9,12-14H2,1-3H3/t18-/m1/s1
• InChIKey: JEGRWPQQOYQACA-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548406
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4609394
• LogD (pH = 7.4): 0.24604882
• Log P: 0.7259896
• 摩尔折射率: 98.1308 cm^3
• 极化性: 37.547558 Å^3
• 极化表面积: 70.95 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: 0.24
• LOG S: -0.95
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 5