4-[(dimethylamino)methyl]-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: 349108
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C21H28N4O2/c1-15-22-18-13-27-19-7-5-4-6-16(19)12-17(18)20(23-15)25-10-8-21(26,9-11-25)14-24(2)3/h4-7,26H,8-14H2,1-3H3
• InChIKey: OHYYHRRAOKKEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-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: 4-[(dimethylamino)methyl]-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: 4-[(dimethylamino)methyl]-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: 14.32976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2046672
• LogD (pH = 7.4): 0.27013037
• Log P: 2.3286843
• 摩尔折射率: 107.9546 cm^3
• 极化性: 40.729748 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.41
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3