(4S)-3,3,4-trimethyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 462866
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1c(nc(cc1c1ccccc1)C)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Cc1nc(CN2CC[C@](C(C2)(C)C)(C)O)nc(c1)c1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-15-12-17(16-8-6-5-7-9-16)22-18(21-15)13-23-11-10-20(4,24)19(2,3)14-23/h5-9,12,24H,10-11,13-14H2,1-4H3/t20-/m0/s1
• InChIKey: QREUKBLWXMIBBM-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9450054
• LogD (pH = 7.4): 3.1175385
• Log P: 3.2024708
• 摩尔折射率: 97.2532 cm^3
• 极化性: 39.294365 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.38
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3