(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 689004
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)c2c(ncn1)CCC2
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H27N5O/c1-20-7-9-21(10-8-20)15-5-6-22(11-16(15)23)17-13-3-2-4-14(13)18-12-19-17/h12,15-16,23H,2-11H2,1H3/t15-,16-/m1/s1
• InChIKey: LPOWAQVMTRCSSR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.207643
• LogD (pH = 7.4): -0.16119006
• Log P: 0.81746936
• 摩尔折射率: 92.5201 cm^3
• 极化性: 34.946804 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -0.21
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2