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

• ChemBase编号: 384996
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2c(cc3c(c2)OCCCO3)OC)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H28N4O3/c1-22-5-4-21-20(22)15-24-8-6-23(7-9-24)14-16-12-18-19(13-17(16)25-2)27-11-3-10-26-18/h4-5,12-13H,3,6-11,14-15H2,1-2H3
• InChIKey: AFIVPIMKSWCJKF-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-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.62608224
• LogD (pH = 7.4): 0.95898855
• Log P: 1.0800288
• 摩尔折射率: 104.7279 cm^3
• 极化性: 40.53529 Å^3
• 极化表面积: 51.99 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: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.73
• 极化表面积: 51.99 Å^2
• 可自由旋转的化学键: 5