1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 421731
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C2CCN(C(=O)CCn3cnnc3)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)CCn1cnnc1
• InChI: InChI=1S/C16H27N5O2/c1-13-9-21(10-14(2)23-13)15-3-7-20(8-4-15)16(22)5-6-19-11-17-18-12-19/h11-15H,3-10H2,1-2H3/t13-,14+
• InChIKey: XVSQDDAEMONNRG-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3707566
• LogD (pH = 7.4): -1.6043489
• Log P: -0.8851385
• 摩尔折射率: 89.8885 cm^3
• 极化性: 34.039608 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.75
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4