4-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-1-phenylpiperazin-2-one

• ChemBase编号: 703543
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(=O)N2CC(=O)N(CC2)c2ccccc2)[C@@H](CCC[C@@H]1C)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C19H27N3O2/c1-15-7-6-8-16(2)22(15)14-18(23)20-11-12-21(19(24)13-20)17-9-4-3-5-10-17/h3-5,9-10,15-16H,6-8,11-14H2,1-2H3/t15-,16+
• InChIKey: YGLOWAGQYBKABK-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-1-phenylpiperazin-2-one
• 别名: 4-{[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]acetyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.301339
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7920977
• LogD (pH = 7.4): 0.9611236
• Log P: 1.5969048
• 摩尔折射率: 94.1767 cm^3
• 极化性: 36.741055 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3