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

• ChemBase编号: 714263
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H21N3O2S/c1-13(2)9-17(6-5-14(13,3)19)11(18)10-7-15-12(20-4)16-8-10/h7-8,19H,5-6,9H2,1-4H3/t14-/m0/s1
• InChIKey: MKVSIOXZFKDVKU-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-{[2-(methylthio)pyrimidin-5-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2250395
• LogD (pH = 7.4): 1.2250423
• Log P: 1.2250425
• 摩尔折射率: 81.4208 cm^3
• 极化性: 30.938232 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.12
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2