(3S,4R)-3-methoxy-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-4-amine

• ChemBase编号: 467186
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-11-15(20-16(19-11)12-6-4-3-5-7-12)17(22)21-9-8-13(18)14(10-21)23-2/h3-7,13-14H,8-10,18H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: VBWFGHMBNLWGKE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.590921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0433543
• LogD (pH = 7.4): -0.94491833
• Log P: 0.7588481
• 摩尔折射率: 98.994 cm^3
• 极化性: 34.55005 Å^3
• 极化表面积: 84.24 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: 0.65
• LOG S: -2.05
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 3