(2S)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-methyl-2-phenylpiperazine

• ChemBase编号: 352943
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-23-9-10-24(19(16-23)17-7-4-3-5-8-17)15-18-13-21-22(14-20(18)25-2)27-12-6-11-26-21/h3-5,7-8,13-14,19H,6,9-12,15-16H2,1-2H3/t19-/m1/s1
• InChIKey: PNJQHJKCAKSBRG-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-methyl-2-phenylpiperazine
• IUPAC传统名: (2S)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-methyl-2-phenylpiperazine
• 别名: (2S)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-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): 0.52825326
• LogD (pH = 7.4): 2.2882214
• Log P: 2.9614234
• 摩尔折射率: 107.2196 cm^3
• 极化性: 41.96139 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.92
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4