(2R)-2-methyl-3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-ol

• ChemBase编号: 507296
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nc(nc(c1)C1CCN(C[C@H](CO)C)CC1)C)N1CCOCC1
• Canonical SMILES: OC[C@@H](CN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C18H30N4O2/c1-14(13-23)12-21-5-3-16(4-6-21)17-11-18(20-15(2)19-17)22-7-9-24-10-8-22/h11,14,16,23H,3-10,12-13H2,1-2H3/t14-/m1/s1
• InChIKey: RHCJAWPLWBWOOU-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-ol
• IUPAC传统名: (2R)-2-methyl-3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-ol
• 别名: (2R)-2-methyl-3-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 15.440295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9360901
• LogD (pH = 7.4): -0.08960181
• Log P: 1.5784569
• 摩尔折射率: 97.0552 cm^3
• 极化性: 36.685394 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -0.26
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5