(3R,4R)-3-methyl-1-(4-methylpyrimidine-5-carbonyl)-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 362446
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)c1c(ncnc1)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C17H25N3O3/c1-12-10-20(16(21)15-9-18-11-19-13(15)2)6-5-17(12,22)14-3-7-23-8-4-14/h9,11-12,14,22H,3-8,10H2,1-2H3/t12-,17+/m1/s1
• InChIKey: ULHNRXFICRFTRD-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-(4-methylpyrimidine-5-carbonyl)-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-(4-methylpyrimidine-5-carbonyl)-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(4-methyl-5-pyrimidinyl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3779855
• LogD (pH = 7.4): -0.37796357
• Log P: -0.37796324
• 摩尔折射率: 87.5094 cm^3
• 极化性: 33.28633 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2