(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-ol

• ChemBase编号: 407414
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C19H31N3O3/c1-13(2)9-15-10-16(21-14(3)20-15)17(23)22-8-7-19(24,12-25-6)18(4,5)11-22/h10,13,24H,7-9,11-12H2,1-6H3/t19-/m1/s1
• InChIKey: USMMRVCWAQDMJP-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-ol
• 别名: (4S*)-1-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8122293
• LogD (pH = 7.4): 1.8122883
• Log P: 1.8122894
• 摩尔折射率: 97.6312 cm^3
• 极化性: 37.605236 Å^3
• 极化表面积: 75.55 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: 1.74
• LOG S: -3.23
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5