(3S)-1,3-dimethyl-4-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one

• ChemBase编号: 379744
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: C[C@H]1C(=O)N(C)CCN1C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H33N3O3/c1-20-25(30)27(2)18-19-29(20)26(31)22-8-10-23(11-9-22)32-24-13-16-28(17-14-24)15-12-21-6-4-3-5-7-21/h3-11,20,24H,12-19H2,1-2H3/t20-/m0/s1
• InChIKey: WFZLRXGAUPMBMX-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.664236
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44427568
• LogD (pH = 7.4): 1.2157792
• Log P: 2.6691396
• 摩尔折射率: 126.4368 cm^3
• 极化性: 48.57004 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6