(3S,4R)-3-methoxy-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]piperidin-4-amine

• ChemBase编号: 718767
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)c2ccc(c3ncn(c3)c3ccccc3)cc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1ccc(cc1)c1ncn(c1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-28-21-14-25(12-11-19(21)23)22(27)17-9-7-16(8-10-17)20-13-26(15-24-20)18-5-3-2-4-6-18/h2-10,13,15,19,21H,11-12,14,23H2,1H3/t19-,21+/m1/s1
• InChIKey: DOEWDKJFHRQDLE-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-[4-(1-phenylimidazol-4-yl)benzoyl]piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95435315
• LogD (pH = 7.4): 0.35607526
• Log P: 2.231488
• 摩尔折射率: 118.8725 cm^3
• 极化性: 43.767136 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.79
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4