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

• ChemBase编号: 511789
• 分子式: C26H41N3O3
• 平均质量: 443.62204
• 单一同位素质量: 443.31479219
• SMILES: N1(C(=O)c2c(OC3CCN(CC3)C3CCCC3)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)C1CCCC1
• InChI: InChI=1S/C26H41N3O3/c1-19(2)24-18-27(3)15-16-29(24)26(30)23-17-22(31-4)9-10-25(23)32-21-11-13-28(14-12-21)20-7-5-6-8-20/h9-10,17,19-21,24H,5-8,11-16,18H2,1-4H3/t24-/m1/s1
• InChIKey: CRVCZAWXKXUQDJ-XMMPIXPASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-4-methyl-2-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-2-isopropyl-4-methylpiperazine
• 别名: (2S)-1-{2-[(1-cyclopentyl-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): -1.7775009
• LogD (pH = 7.4): 1.1367604
• Log P: 3.4885936
• 摩尔折射率: 129.185 cm^3
• 极化性: 50.36989 Å^3
• 极化表面积: 45.25 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: 4.18
• LOG S: -2.67
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4