N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 839853
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)C(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H26FN3O/c1-15(2)25-13-9-18(10-14-25)21(26)24-20(17-7-11-23-12-8-17)16-3-5-19(22)6-4-16/h3-8,11-12,15,18,20H,9-10,13-14H2,1-2H3,(H,24,26)
• InChIKey: BXYCKZCBBCHFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(4-fluorophenyl)(4-pyridinyl)methyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.6294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5935024
• LogD (pH = 7.4): 0.82768357
• Log P: 2.8871393
• 摩尔折射率: 101.2112 cm^3
• 极化性: 39.08523 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5