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

• ChemBase编号: 496500
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H27N3O2/c1-15-22-19-14-26-20-9-3-2-8-17(20)12-18(19)21(23-15)24-10-4-6-16(13-24)7-5-11-25/h2-3,8-9,16,25H,4-7,10-14H2,1H3
• InChIKey: LGOPMTFLRUUOEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{6-methyl-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)propan-1-ol
• IUPAC传统名: 3-(1-{6-methyl-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)propan-1-ol
• 别名: 3-[1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7309546
• LogD (pH = 7.4): 3.7906067
• Log P: 3.791423
• 摩尔折射率: 104.0659 cm^3
• 极化性: 39.202457 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.22
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4