(3S)-4-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,3-dimethylpiperazin-2-one

• ChemBase编号: 568111
• 分子式: C19H27N3O5S
• 平均质量: 409.49978
• 单一同位素质量: 409.16714198
• SMILES: N1(C(=O)c2c(OC3CCN(S(=O)(=O)C)CC3)cccc2)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O5S/c1-14-18(23)20(2)12-13-22(14)19(24)16-6-4-5-7-17(16)27-15-8-10-21(11-9-15)28(3,25)26/h4-7,14-15H,8-13H2,1-3H3/t14-/m0/s1
• InChIKey: XDLJBGCPFWELTL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,3-dimethylpiperazin-2-one
• 别名: (3S)-1,3-dimethyl-4-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.664175
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62206167
• LogD (pH = 7.4): -0.6220616
• Log P: -0.6220616
• 摩尔折射率: 104.9414 cm^3
• 极化性: 41.086594 Å^3
• 极化表面积: 87.23 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: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.43
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3