N-(1-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase编号: 316331
• 分子式: C21H21ClFN5O
• 平均质量: 413.8757432
• 单一同位素质量: 413.14186622
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)Cl)F)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C21H21ClFN5O/c22-18-4-3-15(12-19(18)23)14-27-10-6-17(7-11-27)28-20(5-9-25-28)26-21(29)16-2-1-8-24-13-16/h1-5,8-9,12-13,17H,6-7,10-11,14H2,(H,26,29)
• InChIKey: JYRJEDXEXXEJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-{1-[1-(4-chloro-3-fluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0816154
• LogD (pH = 7.4): 2.6183639
• Log P: 2.8626351
• 摩尔折射率: 122.6762 cm^3
• 极化性: 41.79279 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5