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

• ChemBase编号: 755686
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: C(=O)(c1c(F)cccc1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1F)NC1CC1
• InChI: InChI=1S/C21H28FN3O2/c22-19-6-2-1-5-18(19)21(27)24-12-9-17(10-13-24)25-11-3-4-15(14-25)20(26)23-16-7-8-16/h1-2,5-6,15-17H,3-4,7-14H2,(H,23,26)
• InChIKey: DGJSHTJGAAKHQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.557403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8011776
• LogD (pH = 7.4): -0.43119216
• Log P: 1.5520624
• 摩尔折射率: 102.7553 cm^3
• 极化性: 39.16973 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: 1.07
• LOG S: -3.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4