{1-[2-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]piperidin-3-yl}methanol

• ChemBase编号: 576464
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12Cc3c(OCc2ncnc1NCCN1CC(CO)CCC1)cccc3
• Canonical SMILES: OCC1CCCN(C1)CCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H26N4O2/c25-12-15-4-3-8-24(11-15)9-7-21-20-17-10-16-5-1-2-6-19(16)26-13-18(17)22-14-23-20/h1-2,5-6,14-15,25H,3-4,7-13H2,(H,21,22,23)
• InChIKey: DGYTYEGQOVKSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]piperidin-3-yl}methanol
• IUPAC传统名: [1-(2-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}ethyl)piperidin-3-yl]methanol
• 别名: {1-[2-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-ylamino)ethyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4314375
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9942633
• LogD (pH = 7.4): 0.7809994
• Log P: 1.7226547
• 摩尔折射率: 103.925 cm^3
• 极化性: 38.965824 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 2.1
• LOG S: -3.58
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5