13-chloro-6-methoxy-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

• ChemBase编号: 164382
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C1(c2c(CCc3c1ncc(c3)OC)cc(cc2)Cl)(C1CCN(CC1)C)O
• Canonical SMILES: COc1cnc2c(c1)CCc1c(C2(O)C2CCN(CC2)C)ccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-24-9-7-16(8-10-24)21(25)19-6-5-17(22)11-14(19)3-4-15-12-18(26-2)13-23-20(15)21/h5-6,11-13,16,25H,3-4,7-10H2,1-2H3
• InChIKey: RMNIHJQGNNEPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-chloro-6-methoxy-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
• IUPAC传统名: 13-chloro-6-methoxy-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
• 别名: 8-Chloro-6,11-dihydro-3-methoxy-11-(1-methyl-4-piperidinyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ol; 8-Chloro-3-methoxy-11-(1-methyl-4-piperidinyl)-6,11-dihydro-5H-benzo[5,6]-cyclohepta[1,2-b]pyridin-11-ol

登记号

• CAS号: 165739-71-9
• PubChem SID: 162258517
• PubChem CID: 18382722

理论计算性质

• Acid pKa: 12.610799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57660633
• LogD (pH = 7.4): 2.3454244
• Log P: 3.4402604
• 摩尔折射率: 104.5357 cm^3
• 极化性: 40.49897 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane,
• 外观: Yellow Foam