N-cyclopropyl-1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 402588
• 分子式: C21H27F2N3O2
• 平均质量: 391.4547864
• 单一同位素质量: 391.20713356
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c(ccc(c1)F)F
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1cc(F)ccc1F)NC1CC1
• InChI: InChI=1S/C21H27F2N3O2/c22-15-1-4-19(23)18(13-15)21(28)26-11-7-17(8-12-26)25-9-5-14(6-10-25)20(27)24-16-2-3-16/h1,4,13-14,16-17H,2-3,5-12H2,(H,24,27)
• InChIKey: ABUFISBHKQXEIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.739291
• LogD (pH = 7.4): -0.23410936
• Log P: 1.5388569
• 摩尔折射率: 103.1257 cm^3
• 极化性: 38.892624 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -4.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4