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

• ChemBase编号: 404053
• 分子式: C21H27FN6O
• 平均质量: 398.4770832
• 单一同位素质量: 398.22303773
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)ncc(cn1)F
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncc(cn1)F)NCc1cccnc1
• InChI: InChI=1S/C21H27FN6O/c22-18-13-25-21(26-14-18)27-9-5-19(6-10-27)28-8-2-4-17(15-28)20(29)24-12-16-3-1-7-23-11-16/h1,3,7,11,13-14,17,19H,2,4-6,8-10,12,15H2,(H,24,29)
• InChIKey: FVTDXDMFPNCZNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.170001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2710276
• LogD (pH = 7.4): -0.8638857
• Log P: 1.1586256
• 摩尔折射率: 110.1669 cm^3
• 极化性: 41.432606 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.27
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5