(3S,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-ol

• ChemBase编号: 650197
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C18H21N3O3/c1-12-19-9-15(17(20-12)13-5-3-2-4-6-13)18(24)21-8-7-14(11-22)16(23)10-21/h2-6,9,14,16,22-23H,7-8,10-11H2,1H3/t14-,16-/m1/s1
• InChIKey: ANFOVEMFMGHARZ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6109538
• LogD (pH = 7.4): 0.6111134
• Log P: 0.6111155
• 摩尔折射率: 90.7877 cm^3
• 极化性: 35.650112 Å^3
• 极化表面积: 86.55 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: 2
• Log P: -1.07
• LOG S: -1.98
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3