(3S,4R)-3-benzyl-4-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 638625
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(nc[nH]1)C)CN1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Cc1nc[nH]c1CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C18H25N3O/c1-14-17(20-13-19-14)12-21-9-8-18(2,22)16(11-21)10-15-6-4-3-5-7-15/h3-7,13,16,22H,8-12H2,1-2H3,(H,19,20)/t16-,18+/m0/s1
• InChIKey: QYYUFFYCXSWNIX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5300453
• LogD (pH = 7.4): 0.34555444
• Log P: 1.5038763
• 摩尔折射率: 89.4994 cm^3
• 极化性: 34.580498 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 1.61
• LOG S: -1.75
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4