(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 756748
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(c2cc(N3CCOCC3)ncn2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H28N4O3/c1-16(2)11-21(5-4-17(16,22)12-23-3)15-10-14(18-13-19-15)20-6-8-24-9-7-20/h10,13,22H,4-9,11-12H2,1-3H3/t17-/m1/s1
• InChIKey: CWZVOAKVYWJOQX-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[6-(4-morpholinyl)-4-pyrimidinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546895
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.11651907
• LogD (pH = 7.4): 1.293872
• Log P: 1.4027658
• 摩尔折射率: 94.6977 cm^3
• 极化性: 35.32981 Å^3
• 极化表面积: 70.95 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.2
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 4