(3S)-1-ethyl-4-(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzoyl)-3-methylpiperazin-2-one

• ChemBase编号: 555060
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCN(C(=O)[C@@H]1C)CC
• InChI: InChI=1S/C22H31N3O5/c1-4-23-13-14-25(16(2)21(23)27)22(28)17-5-7-18(8-6-17)30-19-9-11-24(12-10-19)20(26)15-29-3/h5-8,16,19H,4,9-15H2,1-3H3/t16-/m0/s1
• InChIKey: CXIDCQJPCXZARZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-4-(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzoyl)-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-4-(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzoyl)-3-methylpiperazin-2-one
• 别名: (3S)-1-ethyl-4-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.420616
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06558592
• LogD (pH = 7.4): 0.06558598
• Log P: 0.06558598
• 摩尔折射率: 112.5424 cm^3
• 极化性: 43.164047 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.16
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4