(2S)-1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-4-methyl-2-phenylpiperazine

• ChemBase编号: 694920
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C25H33N3O3/c1-26-13-11-21(12-14-26)31-23-10-9-20(17-24(23)30-3)25(29)28-16-15-27(2)18-22(28)19-7-5-4-6-8-19/h4-10,17,21-22H,11-16,18H2,1-3H3/t22-/m1/s1
• InChIKey: RAQGKTBGQWISLF-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-4-methyl-2-phenylpiperazine
• IUPAC传统名: (2S)-1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-4-methyl-2-phenylpiperazine
• 别名: (2S)-1-{3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzoyl}-4-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5887418
• LogD (pH = 7.4): 1.4347619
• Log P: 2.6140616
• 摩尔折射率: 123.6402 cm^3
• 极化性: 47.800125 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.09
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4