(3R,4S)-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 570539
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: c1(c(nn(c1)CCO)C)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CC[C@]([C@@H](C1)C)(C)O)C
• InChI: InChI=1S/C14H25N3O2/c1-11-8-16(5-4-14(11,3)19)9-13-10-17(6-7-18)15-12(13)2/h10-11,18-19H,4-9H2,1-3H3/t11-,14+/m1/s1
• InChIKey: UJYUTOTVPBXZRB-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.636065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.026973
• LogD (pH = 7.4): -1.2784804
• Log P: -0.13826938
• 摩尔折射率: 87.1668 cm^3
• 极化性: 29.270432 Å^3
• 极化表面积: 61.52 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: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: 0.1
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4