1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-ol

• ChemBase编号: 492517
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O2/c1-12-19-16-11-23-17-5-3-2-4-13(17)10-15(16)18(20-12)21-8-6-14(22)7-9-21/h2-5,14,22H,6-11H2,1H3
• InChIKey: CUEUYPRUCLDDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-ol
• 别名: 1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4620564
• LogD (pH = 7.4): 2.521842
• Log P: 2.5226603
• 摩尔折射率: 90.0459 cm^3
• 极化性: 33.680286 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.99
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1