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

• ChemBase编号: 433618
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(ccn1)Cc1ccccc1)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-18-15-24(11-9-22(18,26)20-7-13-27-14-8-20)17-21-23-10-12-25(21)16-19-5-3-2-4-6-19/h2-6,10,12,18,20,26H,7-9,11,13-17H2,1H3/t18-,22+/m1/s1
• InChIKey: XRIAXLLXAXREKX-GCJKJVERSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20788439
• LogD (pH = 7.4): 1.6861445
• Log P: 1.9604269
• 摩尔折射率: 107.7156 cm^3
• 极化性: 41.97638 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.63
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5