(2R)-2-hydroxy-2-phenyl-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 487200
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)[C@@H](c2ccccc2)O)CC1
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)22-13-10-20-18(22)16-8-11-21(12-9-16)19(24)17(23)15-6-4-3-5-7-15/h3-7,10,13-14,16-17,23H,8-9,11-12H2,1-2H3/t17-/m1/s1
• InChIKey: SALZFVRMDONMSW-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-2-phenyl-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: (2R)-2-hydroxy-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-phenylethanone
• 别名: (1R)-2-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.451613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1386693
• LogD (pH = 7.4): 1.7785319
• Log P: 1.8076011
• 摩尔折射率: 93.5752 cm^3
• 极化性: 36.162197 Å^3
• 极化表面积: 58.36 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: 1.84
• LOG S: -3.16
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4