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

• ChemBase编号: 535597
• 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)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H28N4O2/c1-15-23-19-14-27-20-8-3-2-6-16(20)12-18(19)21(24-15)22-9-5-11-25-10-4-7-17(26)13-25/h2-3,6,8,17,26H,4-5,7,9-14H2,1H3,(H,22,23,24)
• InChIKey: FEGUZNFDULENDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({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)propyl]piperidin-3-ol
• IUPAC传统名: 1-[3-({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)propyl]piperidin-3-ol
• 别名: 1-{3-[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]propyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886504
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8253673
• LogD (pH = 7.4): 0.96788335
• Log P: 2.35328
• 摩尔折射率: 108.4748 cm^3
• 极化性: 40.73025 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5