{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-yl}methanol

• ChemBase编号: 578833
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H30N4O2/c1-16-24-20-15-28-21-8-3-2-7-18(21)12-19(20)22(25-16)23-9-5-11-26-10-4-6-17(13-26)14-27/h2-3,7-8,17,27H,4-6,9-15H2,1H3,(H,23,24,25)
• InChIKey: NAGAEPXSIWKOIA-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-yl}methanol
• 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-yl}methanol
• 别名: (1-{3-[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.944644
• LogD (pH = 7.4): 0.74504864
• Log P: 2.424394
• 摩尔折射率: 113.4148 cm^3
• 极化性: 42.57171 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.41
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6