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

• ChemBase编号: 834369
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1CCC(CC1)(O)c1cccnc1)cccc3
• InChI: InChI=1S/C23H24N4O2/c1-16-25-20-15-29-21-7-3-2-5-17(21)13-19(20)22(26-16)27-11-8-23(28,9-12-27)18-6-4-10-24-14-18/h2-7,10,14,28H,8-9,11-13,15H2,1H3
• InChIKey: HIUQXFBLVMDOSW-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}-4-(pyridin-3-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}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785689
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7045188
• LogD (pH = 7.4): 2.8183272
• Log P: 2.8198907
• 摩尔折射率: 112.3912 cm^3
• 极化性: 42.36824 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.74
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2