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

• ChemBase编号: 591753
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C19H24N4O2/c1-13-15(11-21-16(22-13)14-6-5-8-20-10-14)17(24)23-9-7-19(4,25)18(2,3)12-23/h5-6,8,10-11,25H,7,9,12H2,1-4H3/t19-/m0/s1
• InChIKey: ATHIYEVXDDXMHN-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(4-methyl-2-pyridin-3-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): 1.1181482
• LogD (pH = 7.4): 1.1263529
• Log P: 1.1264588
• 摩尔折射率: 106.5616 cm^3
• 极化性: 37.144703 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: 1.05
• LOG S: -2.58
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2