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

• ChemBase编号: 655323
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-16-12-18(4-5-22-16)24-8-6-23(7-9-24)15-17-13-20-21(14-19(17)25-2)27-11-3-10-26-20/h4-5,12-14H,3,6-11,15H2,1-2H3
• InChIKey: GMMVOSHFQLOCPB-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-(2-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.72742194
• LogD (pH = 7.4): 0.6450687
• Log P: 1.9820011
• 摩尔折射率: 105.8699 cm^3
• 极化性: 40.592304 Å^3
• 极化表面积: 47.06 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: 2.68
• LOG S: -3.17
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 4