(3S,4R)-3-benzyl-4-methyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 416559
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(n(ccn1)C)CN1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C18H25N3O/c1-18(22)8-10-21(14-17-19-9-11-20(17)2)13-16(18)12-15-6-4-3-5-7-15/h3-7,9,11,16,22H,8,10,12-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: FKQILWWDRZLVQA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.698129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29626063
• LogD (pH = 7.4): 1.2970986
• Log P: 1.7493476
• 摩尔折射率: 89.2541 cm^3
• 极化性: 34.5762 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.99
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4