1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 687208
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C21H33N5O2/c1-28-13-9-22-21(27)16-4-3-10-26(14-16)17-7-11-25(12-8-17)20-18-5-2-6-19(18)23-15-24-20/h15-17H,2-14H2,1H3,(H,22,27)
• InChIKey: HIZLGOVNKVFINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.561834
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.415608
• LogD (pH = 7.4): -0.8816638
• Log P: 1.2594205
• 摩尔折射率: 111.3632 cm^3
• 极化性: 42.07595 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.01
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6