2-chloro-N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 729475
• 分子式: C22H21ClF2N4O
• 平均质量: 430.8781464
• 单一同位素质量: 430.13719543
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(F)ccc2)F)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Fc1c(cccc1F)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H21ClF2N4O/c23-18-6-2-1-5-17(18)22(30)27-20-8-11-26-29(20)16-9-12-28(13-10-16)14-15-4-3-7-19(24)21(15)25/h1-8,11,16H,9-10,12-14H2,(H,27,30)
• InChIKey: JJVOJVKKGDFCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-chloro-N-{1-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.209939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4740481
• LogD (pH = 7.4): 3.9911046
• Log P: 4.2230096
• 摩尔折射率: 125.0495 cm^3
• 极化性: 42.367188 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5