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

• ChemBase编号: 675657
• 分子式: C18H26FN5O
• 平均质量: 347.4303432
• 单一同位素质量: 347.2121387
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)ncc(cn1)F
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncc(cn1)F)NC1CC1
• InChI: InChI=1S/C18H26FN5O/c19-14-10-20-18(21-11-14)23-8-5-16(6-9-23)24-7-1-2-13(12-24)17(25)22-15-3-4-15/h10-11,13,15-16H,1-9,12H2,(H,22,25)
• InChIKey: NNAKYUORAJFEJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.473661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2319076
• LogD (pH = 7.4): -0.8528661
• Log P: 1.1173894
• 摩尔折射率: 94.9224 cm^3
• 极化性: 35.711205 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.25
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4