1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 848197
• 分子式: C22H28ClN5O
• 平均质量: 413.94362
• 单一同位素质量: 413.19823822
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ccc(cn1)Cl)NCc1ccccn1
• InChI: InChI=1S/C22H28ClN5O/c23-18-6-7-21(25-14-18)27-12-8-20(9-13-27)28-11-3-4-17(16-28)22(29)26-15-19-5-1-2-10-24-19/h1-2,5-7,10,14,17,20H,3-4,8-9,11-13,15-16H2,(H,26,29)
• InChIKey: HETIMUFTBJGBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(5-chloropyridin-2-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.126555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1007719
• LogD (pH = 7.4): 0.20035157
• Log P: 2.3229496
• 摩尔折射率: 115.7794 cm^3
• 极化性: 44.51078 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.62
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5