3-{[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 619549
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(N2CC(OCc3cnccc3)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: c1ccc(cn1)COC1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H22N4O/c1-6-16-17(7-1)20-13-21-18(16)22-9-3-5-15(11-22)23-12-14-4-2-8-19-10-14/h2,4,8,10,13,15H,1,3,5-7,9,11-12H2
• InChIKey: MGKKCSNLJRTXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 4-[3-(3-pyridinylmethoxy)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1871953
• LogD (pH = 7.4): 2.5526276
• Log P: 2.5592282
• 摩尔折射率: 90.6322 cm^3
• 极化性: 34.016804 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 1.83
• LOG S: -1.73
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4