N-cyclopropyl-1-[1-(9H-purin-6-yl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 706113
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12c(N3CCC(N4CCC(C(=O)NC5CC5)CC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)c1ncnc2c1nc[nH]2)NC1CC1
• InChI: InChI=1S/C19H27N7O/c27-19(24-14-1-2-14)13-3-7-25(8-4-13)15-5-9-26(10-6-15)18-16-17(21-11-20-16)22-12-23-18/h11-15H,1-10H2,(H,24,27)(H,20,21,22,23)
• InChIKey: RIRVFQYCZRNNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(9H-purin-6-yl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(9H-purin-6-yl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(9H-purin-6-yl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.97143
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0344567
• LogD (pH = 7.4): -1.5731868
• Log P: -0.034879245
• 摩尔折射率: 104.0906 cm^3
• 极化性: 39.67895 Å^3
• 极化表面积: 90.04 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: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.78
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4