N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(pyridin-2-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 365993
• 分子式: C23H27F2N3O2
• 平均质量: 415.4761864
• 单一同位素质量: 415.20713356
• SMILES: N1(C(=O)CCc2ncccc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C23H27F2N3O2/c24-20-9-6-18(14-21(20)25)15-27-22(29)10-7-17-4-3-13-28(16-17)23(30)11-8-19-5-1-2-12-26-19/h1-2,5-6,9,12,14,17H,3-4,7-8,10-11,13,15-16H2,(H,27,29)
• InChIKey: ULMXNKQAZAZYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(pyridin-2-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(pyridin-2-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[3-(2-pyridinyl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.226533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.516901
• LogD (pH = 7.4): 2.5624456
• Log P: 2.5630608
• 摩尔折射率: 110.2468 cm^3
• 极化性: 42.16409 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.45
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8