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

• ChemBase编号: 791587
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C18H21N3O3/c1-13-19-10-15(16(20-13)14-6-3-2-4-7-14)17(23)21-9-5-8-18(24,11-21)12-22/h2-4,6-7,10,22,24H,5,8-9,11-12H2,1H3
• InChIKey: YSBKOKFPLCKXQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7045264
• LogD (pH = 7.4): 0.7046847
• Log P: 0.704687
• 摩尔折射率: 90.6681 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: -0.9
• LOG S: -2.13
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3