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

• ChemBase编号: 755953
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H26N4O2/c1-14-22-17-12-26-18-6-4-3-5-15(18)11-16(17)19(23-14)21-13-20(25)7-9-24(2)10-8-20/h3-6,25H,7-13H2,1-2H3,(H,21,22,23)
• InChIKey: DAUPVISXBZBUBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4544413
• LogD (pH = 7.4): 0.35949296
• Log P: 1.6828929
• 摩尔折射率: 103.7198 cm^3
• 极化性: 38.889202 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.37
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3