N-(1-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide

• ChemBase编号: 774294
• 分子式: C23H24ClFN4O2
• 平均质量: 442.9136632
• 单一同位素质量: 442.15718193
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)Cl)F)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C23H24ClFN4O2/c1-31-21-5-3-2-4-18(21)23(30)27-22-8-11-26-29(22)17-9-12-28(13-10-17)15-16-6-7-19(24)20(25)14-16/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H,27,30)
• InChIKey: HXTBINFYDJTDKP-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)-2-methoxybenzamide
• IUPAC传统名: N-(2-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxybenzamide
• 别名: N-{1-[1-(4-chloro-3-fluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.291688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1455247
• LogD (pH = 7.4): 3.6784284
• Log P: 3.9226363
• 摩尔折射率: 131.2963 cm^3
• 极化性: 45.20247 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5