1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 728084
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: C1(C(=O)N2CCC(C(=O)NCc3ncccc3)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H24FN3O2/c23-18-6-4-17(5-7-18)22(10-11-22)21(28)26-13-8-16(9-14-26)20(27)25-15-19-3-1-2-12-24-19/h1-7,12,16H,8-11,13-15H2,(H,25,27)
• InChIKey: XDPHBLZGQIMLCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-N-(2-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.075956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0895145
• LogD (pH = 7.4): 2.1072655
• Log P: 2.107497
• 摩尔折射率: 103.5052 cm^3
• 极化性: 39.90416 Å^3
• 极化表面积: 62.3 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: 1.29
• LOG S: -1.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5