1-[1-(9H-purin-6-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 666187
• 分子式: C22H28N8O
• 平均质量: 420.51072
• 单一同位素质量: 420.23860756
• SMILES: c12c(N3CCC(N4CC(C(=O)NCc5ncccc5)CCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc2c1nc[nH]2)NCc1ccccn1
• InChI: InChI=1S/C22H28N8O/c31-22(24-12-17-5-1-2-8-23-17)16-4-3-9-30(13-16)18-6-10-29(11-7-18)21-19-20(26-14-25-19)27-15-28-21/h1-2,5,8,14-16,18H,3-4,6-7,9-13H2,(H,24,31)(H,25,26,27,28)
• InChIKey: YSJGQTMUJMOQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(9H-purin-6-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(9H-purin-6-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(9H-purin-6-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.04573
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8276873
• LogD (pH = 7.4): -1.5186807
• Log P: 0.18751901
• 摩尔折射率: 118.6589 cm^3
• 极化性: 45.412846 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.84
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5