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

• ChemBase编号: 397734
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12c(N3CC(CO)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: OCC1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O2/c22-10-13-4-3-7-21(9-13)18-15-8-14-5-1-2-6-17(14)23-11-16(15)19-12-20-18/h1-2,5-6,12-13,22H,3-4,7-11H2
• InChIKey: AVGLBDDVXFGFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-3-yl)methanol
• 别名: [1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.332923
• LogD (pH = 7.4): 2.3391953
• Log P: 2.3392758
• 摩尔折射率: 90.1407 cm^3
• 极化性: 33.75654 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.92
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2