(2S)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-methyl-2-phenylpiperazine

• ChemBase编号: 628525
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C21H28N2O2/c1-22-11-12-23(20(15-22)18-7-5-4-6-8-18)14-17-9-10-21(25-3)19(13-17)16-24-2/h4-10,13,20H,11-12,14-16H2,1-3H3/t20-/m1/s1
• InChIKey: XWWXGFHHLDMMIP-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-methyl-2-phenylpiperazine
• IUPAC传统名: (2S)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-methyl-2-phenylpiperazine
• 别名: (2S)-1-[4-methoxy-3-(methoxymethyl)benzyl]-4-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63101274
• LogD (pH = 7.4): 2.405513
• Log P: 3.2641077
• 摩尔折射率: 102.9639 cm^3
• 极化性: 40.20562 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -1.59
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4