(3S,4S)-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 669136
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c2c(OC)cccc2)ncc(CN2C[C@@H]([C@](CC2)(O)C)O)cn1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C18H23N3O3/c1-18(23)7-8-21(12-16(18)22)11-13-9-19-17(20-10-13)14-5-3-4-6-15(14)24-2/h3-6,9-10,16,22-23H,7-8,11-12H2,1-2H3/t16-,18-/m0/s1
• InChIKey: DKRYLYOIJPLSLU-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479739
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2004437
• LogD (pH = 7.4): 0.49086976
• Log P: 0.92596036
• 摩尔折射率: 102.5989 cm^3
• 极化性: 36.258568 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.23
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4