(3S,4R)-3-benzyl-4-methyl-1-(2-methylpyrimidine-5-carbonyl)piperidin-4-ol

• ChemBase编号: 328916
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2cnc(nc2)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H23N3O2/c1-14-20-11-16(12-21-14)18(23)22-9-8-19(2,24)17(13-22)10-15-6-4-3-5-7-15/h3-7,11-12,17,24H,8-10,13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: RSUFMFORNMPOPH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-(2-methylpyrimidine-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-(2-methylpyrimidine-5-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(2-methyl-5-pyrimidinyl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3587514
• LogD (pH = 7.4): 1.3587695
• Log P: 1.3587698
• 摩尔折射率: 93.6934 cm^3
• 极化性: 35.515625 Å^3
• 极化表面积: 66.32 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: 0.88
• LOG S: -2.33
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3