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

• ChemBase编号: 816528
• 分子式: C22H28ClN5O
• 平均质量: 413.94362
• 单一同位素质量: 413.19823822
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ccc(cn1)Cl)NCc1cccnc1
• InChI: InChI=1S/C22H28ClN5O/c23-19-5-6-21(25-15-19)27-11-7-20(8-12-27)28-10-2-4-18(16-28)22(29)26-14-17-3-1-9-24-13-17/h1,3,5-6,9,13,15,18,20H,2,4,7-8,10-12,14,16H2,(H,26,29)
• InChIKey: UAHCOMRGRKTKSD-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-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(5-chloropyridin-2-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 15.244996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2393423
• LogD (pH = 7.4): 0.096273765
• Log P: 2.2414777
• 摩尔折射率: 116.3016 cm^3
• 极化性: 44.50994 Å^3

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.62