4-(benzyloxy)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine

• ChemBase编号: 756327
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COC1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H23N3O/c1-2-5-15(6-3-1)13-23-16-9-11-22(12-10-16)19-17-7-4-8-18(17)20-14-21-19/h1-3,5-6,14,16H,4,7-13H2
• InChIKey: KNJAQPAAVMREKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• 别名: 4-[4-(benzyloxy)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9967217
• LogD (pH = 7.4): 3.3134346
• Log P: 3.3194976
• 摩尔折射率: 93.0099 cm^3
• 极化性: 34.91832 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.33
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4