4-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-yl}-5-methylpyrimidine

• ChemBase编号: 371212
• 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)CN1CCC(c2ncncc2C)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C21H27N3O3/c1-15-12-22-14-23-21(15)16-4-6-24(7-5-16)13-17-10-19-20(11-18(17)25-2)27-9-3-8-26-19/h10-12,14,16H,3-9,13H2,1-2H3
• InChIKey: PXDVBJWDLKVSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-yl}-5-methylpyrimidine
• IUPAC传统名: 4-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-yl}-5-methylpyrimidine
• 别名: 4-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-yl}-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13183622
• LogD (pH = 7.4): 1.8395258
• Log P: 2.321047
• 摩尔折射率: 104.9799 cm^3
• 极化性: 40.330776 Å^3
• 极化表面积: 56.71 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.29
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4