3-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 500736
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)ncc(cc1F)F
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C20H22F2N4O2/c21-16-10-17(22)19(25-13-16)20(28)26-8-5-14(6-9-26)3-4-18(27)24-12-15-2-1-7-23-11-15/h1-2,7,10-11,13-14H,3-6,8-9,12H2,(H,24,27)
• InChIKey: LLAGOSWZGWJFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(3,5-difluoropyridin-2-yl)carbonyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.668652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2820957
• LogD (pH = 7.4): 1.3536211
• Log P: 1.354635
• 摩尔折射率: 99.5663 cm^3
• 极化性: 37.453793 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -1.54
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6