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

• ChemBase编号: 471692
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H27N3O3/c1-15-14-24(10-7-21(15,26)18-5-11-27-12-6-18)20(25)17-4-2-3-16(13-17)19-22-8-9-23-19/h2-4,8-9,13,15,18,26H,5-7,10-12,14H2,1H3,(H,22,23)/t15-,21+/m1/s1
• InChIKey: IUVDTIPLCCHVBX-VFNWGFHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65616345
• LogD (pH = 7.4): 1.2919736
• Log P: 1.3204771
• 摩尔折射率: 114.31 cm^3
• 极化性: 40.350685 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.86
• LOG S: -2.63
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3