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

• ChemBase编号: 821411
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C23H30N2O3/c1-18-5-3-6-19(13-18)16-24-7-9-25(10-8-24)17-20-14-22-23(15-21(20)26-2)28-12-4-11-27-22/h3,5-6,13-15H,4,7-12,16-17H2,1-2H3
• InChIKey: WVRYFFIEWFUEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.867278
• LogD (pH = 7.4): 2.6386776
• Log P: 3.4150777
• 摩尔折射率: 112.5906 cm^3
• 极化性: 43.727516 Å^3
• 极化表面积: 34.17 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: 2.82
• LOG S: -3.39
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5