1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 594557
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C2CCN(C(=O)CN(Cc3ccncc3)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)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H32N4O2/c1-16-12-24(13-17(2)26-16)19-6-10-23(11-7-19)20(25)15-22(3)14-18-4-8-21-9-5-18/h4-5,8-9,16-17,19H,6-7,10-15H2,1-3H3/t16-,17+
• InChIKey: LCOOLMRISNWHNB-CALCHBBNSA-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}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-2-oxoethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4000309
• LogD (pH = 7.4): -0.37135243
• Log P: 0.4568187
• 摩尔折射率: 103.5072 cm^3
• 极化性: 40.54506 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.58
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5