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

• ChemBase编号: 854769
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12c(N3CCC(CC3)CO)ncnc2COc2c(C1)cccc2
• Canonical SMILES: OCC1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O2/c22-10-13-5-7-21(8-6-13)18-15-9-14-3-1-2-4-17(14)23-11-16(15)19-12-20-18/h1-4,12-13,22H,5-11H2
• InChIKey: MMSJJHPZXSJDPI-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-4-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-4-yl)methanol
• 别名: [1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.46715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.291322
• LogD (pH = 7.4): 2.297638
• Log P: 2.2977192
• 摩尔折射率: 90.2395 cm^3
• 极化性: 33.756546 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: 1.6
• LOG S: -3.95
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2