(4S)-3,3,4-trimethyl-1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 705204
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)c2cnc(nc2)c2ncccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H22N4O2/c1-17(2)12-22(9-7-18(17,3)24)16(23)13-10-20-15(21-11-13)14-6-4-5-8-19-14/h4-6,8,10-11,24H,7,9,12H2,1-3H3/t18-/m0/s1
• InChIKey: JEWSNAHVBOQGDE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(2-pyridin-2-ylpyrimidin-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3128064
• LogD (pH = 7.4): 1.3128434
• Log P: 1.312844
• 摩尔折射率: 101.5981 cm^3
• 极化性: 35.38859 Å^3
• 极化表面积: 79.21 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: 0.58
• LOG S: -2.08
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2