(2R,6S)-4-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}-2,6-dimethylmorpholine

• ChemBase编号: 736797
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C2CCN(C(=O)c3ccc(n4cncc4)cc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H28N4O2/c1-16-13-25(14-17(2)27-16)20-7-10-23(11-8-20)21(26)18-3-5-19(6-4-18)24-12-9-22-15-24/h3-6,9,12,15-17,20H,7-8,10-11,13-14H2,1-2H3/t16-,17+
• InChIKey: AORNGCSTYHNHJW-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{1-[4-(imidazol-1-yl)benzoyl]piperidin-4-yl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[4-(1H-imidazol-1-yl)benzoyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2877715
• LogD (pH = 7.4): 0.9188677
• Log P: 1.6758585
• 摩尔折射率: 116.2414 cm^3
• 极化性: 41.263687 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.12
• LOG S: -2.84
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3