(3S,4R)-3-benzyl-4-methyl-1-(2-methylpyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 826036
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(c2nc(ncc2)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Cc1nccc(n1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C18H23N3O/c1-14-19-10-8-17(20-14)21-11-9-18(2,22)16(13-21)12-15-6-4-3-5-7-15/h3-8,10,16,22H,9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: BECCPJVRYHOXST-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-(2-methylpyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-(2-methylpyrimidin-4-yl)piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-(2-methyl-4-pyrimidinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0937157
• LogD (pH = 7.4): 2.9045112
• Log P: 2.9387026
• 摩尔折射率: 89.5637 cm^3
• 极化性: 33.740147 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.56
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3