1-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 611101
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(N2CCC(CC2)O)ccnc1CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C20H25N3O3/c1-25-17-4-2-3-15-11-14(13-26-20(15)17)12-18-21-8-5-19(22-18)23-9-6-16(24)7-10-23/h2-5,8,14,16,24H,6-7,9-13H2,1H3
• InChIKey: PRYLUWWRYUHMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8448355
• LogD (pH = 7.4): 2.4539497
• Log P: 2.472022
• 摩尔折射率: 100.8024 cm^3
• 极化性: 38.054276 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4