(2S)-1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-4-methyl-2-(propan-2-yl)piperazine

• ChemBase编号: 343267
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: N1(C(=O)c2c(OC3CCN(C(=O)C4CC4)CC3)ccc(c2)OC)[C@H](CN(CC1)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCN(C[C@@H]1C(C)C)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H37N3O4/c1-17(2)22-16-26(3)13-14-28(22)25(30)21-15-20(31-4)7-8-23(21)32-19-9-11-27(12-10-19)24(29)18-5-6-18/h7-8,15,17-19,22H,5-6,9-14,16H2,1-4H3/t22-/m1/s1
• InChIKey: ZSTRAYGVVFPMEB-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-4-methyl-2-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-2-isopropyl-4-methylpiperazine
• 别名: (2S)-1-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-2-isopropyl-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24684061
• LogD (pH = 7.4): 1.8401827
• Log P: 2.1405823
• 摩尔折射率: 124.4422 cm^3
• 极化性: 48.219265 Å^3
• 极化表面积: 62.32 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: 1.92
• LOG S: -2.23
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4