(3S)-4-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 389861
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: N1(C(=O)c2c(OC3CCN(C(=O)C4CC4)CC3)ccc(c2)OC)[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H33N3O5/c1-4-25-13-14-27(16(2)22(25)28)24(30)20-15-19(31-3)7-8-21(20)32-18-9-11-26(12-10-18)23(29)17-5-6-17/h7-8,15-18H,4-6,9-14H2,1-3H3/t16-/m0/s1
• InChIKey: ZQEHSUDJXLSXQB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S*)-4-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.631487
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8618322
• LogD (pH = 7.4): 0.8618325
• Log P: 0.8618325
• 摩尔折射率: 119.9514 cm^3
• 极化性: 46.099735 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: 1.58
• LOG S: -2.28
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4