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

• ChemBase编号: 493507
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12Cc3c(OCc2ncnc1NCCCN1CCC(CC1)O)cccc3
• Canonical SMILES: OC1CCN(CC1)CCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H26N4O2/c25-16-6-10-24(11-7-16)9-3-8-21-20-17-12-15-4-1-2-5-19(15)26-13-18(17)22-14-23-20/h1-2,4-5,14,16,25H,3,6-13H2,(H,21,22,23)
• InChIKey: ITSANRSEDZYDST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179289
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7100978
• LogD (pH = 7.4): 0.017806841
• Log P: 1.2804569
• 摩尔折射率: 104.0712 cm^3
• 极化性: 38.96585 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: 1.8
• LOG S: -3.32
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5