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

• ChemBase编号: 391331
• 分子式: C19H26ClN3O5S
• 平均质量: 443.94484
• 单一同位素质量: 443.12816963
• SMILES: N1(C(=O)c2cc(c(OC3CCN(S(=O)(=O)C)CC3)cc2)Cl)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H26ClN3O5S/c1-13-18(24)21(2)10-11-23(13)19(25)14-4-5-17(16(20)12-14)28-15-6-8-22(9-7-15)29(3,26)27/h4-5,12-13,15H,6-11H2,1-3H3/t13-/m0/s1
• InChIKey: SNZGITYGVXRKAY-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.664236
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.018016996
• LogD (pH = 7.4): -0.018016947
• Log P: -0.018016946
• 摩尔折射率: 109.7462 cm^3
• 极化性: 43.033634 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: 1.62
• LOG S: -2.29
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3