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

• ChemBase编号: 589261
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C2CCN(C(=O)CCc3cn(nc3)C)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)CCc1cnn(c1)C
• InChI: InChI=1S/C18H30N4O2/c1-14-11-22(12-15(2)24-14)17-6-8-21(9-7-17)18(23)5-4-16-10-19-20(3)13-16/h10,13-15,17H,4-9,11-12H2,1-3H3/t14-,15+
• InChIKey: NIYRHPYCRILYLZ-GASCZTMLSA-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-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (2R*,6S*)-2,6-dimethyl-4-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7201579
• LogD (pH = 7.4): 0.046079844
• Log P: 0.76528805
• 摩尔折射率: 105.8488 cm^3
• 极化性: 36.65238 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.83
• LOG S: -2.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4