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

• ChemBase编号: 777894
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H26N4O2/c1-14-23-19-13-27-20-6-4-3-5-17(20)11-18(19)21(24-14)22-12-16-7-9-25(10-8-16)15(2)26/h3-6,16H,7-13H2,1-2H3,(H,22,23,24)
• InChIKey: BBQPWMJILHRZQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2336705
• LogD (pH = 7.4): 2.3099773
• Log P: 2.3110428
• 摩尔折射率: 106.6271 cm^3
• 极化性: 39.795418 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.24
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3