(2R,6S)-2,6-dimethyl-4-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}morpholine

• ChemBase编号: 395491
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C2CCN(C(=O)c3cc(n4cnnc4)ccc3)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)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H27N5O2/c1-15-11-24(12-16(2)27-15)18-6-8-23(9-7-18)20(26)17-4-3-5-19(10-17)25-13-21-22-14-25/h3-5,10,13-16,18H,6-9,11-12H2,1-2H3/t15-,16+
• InChIKey: JDAUFDZIZBRMFB-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7509453
• LogD (pH = 7.4): 0.013233128
• Log P: 0.7154068
• 摩尔折射率: 116.4576 cm^3
• 极化性: 40.38474 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3