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-3-ol

• ChemBase编号: 500931
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O2/c1-12-19-16-11-23-17-7-3-2-5-13(17)9-15(16)18(20-12)21-8-4-6-14(22)10-21/h2-3,5,7,14,22H,4,6,8-11H2,1H3
• InChIKey: AWOHCECSUIVNJP-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-3-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-3-ol
• 别名: 1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8672848
• LogD (pH = 7.4): 2.9243696
• Log P: 2.9251485
• 摩尔折射率: 89.8251 cm^3
• 极化性: 33.680233 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: 1.44
• LOG S: -3.81
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1