1-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 624033
• 分子式: C24H34FN5O
• 平均质量: 427.5580632
• 单一同位素质量: 427.27473895
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C24H34FN5O/c1-17(2)27-24(31)18-6-12-30(13-7-18)22-8-10-29(11-9-22)16-20-15-26-28-23(20)19-4-3-5-21(25)14-19/h3-5,14-15,17-18,22H,6-13,16H2,1-2H3,(H,26,28)(H,27,31)
• InChIKey: IBPCQMYYBYKCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.405592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1622975
• LogD (pH = 7.4): 0.15439363
• Log P: 2.6846373
• 摩尔折射率: 122.988 cm^3
• 极化性: 48.159954 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.29
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5