1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine

• ChemBase编号: 708753
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C22H33N5O/c28-22(26-10-1-2-11-26)17-5-4-12-27(15-17)18-8-13-25(14-9-18)21-19-6-3-7-20(19)23-16-24-21/h16-18H,1-15H2
• InChIKey: FJOZPUITTRORRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• 别名: 1'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7345183
• LogD (pH = 7.4): -0.17812997
• Log P: 1.9358696
• 摩尔折射率: 112.7574 cm^3
• 极化性: 42.48776 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.89
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3