(3S,4R)-4-methyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 618675
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnc(nc1C)C(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-12(2)9-15-11-22(8-7-19(15,6)24)18(23)16-10-20-17(13(3)4)21-14(16)5/h10,12-13,15,24H,7-9,11H2,1-6H3/t15-,19+/m0/s1
• InChIKey: XEQLWEFUTLYWCV-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3160384
• LogD (pH = 7.4): 2.3161502
• Log P: 2.3161516
• 摩尔折射率: 96.5409 cm^3
• 极化性: 36.89459 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.37
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4