N-(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

• ChemBase编号: 655475
• 分子式: C23H25ClN4O
• 平均质量: 408.9238
• 单一同位素质量: 408.17168912
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(Cl)ccc2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H25ClN4O/c1-17-5-2-3-8-21(17)23(29)26-22-9-12-25-28(22)20-10-13-27(14-11-20)16-18-6-4-7-19(24)15-18/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H,26,29)
• InChIKey: XAQDYPWPJSMBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide
• IUPAC传统名: N-(2-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• 别名: N-{1-[1-(3-chlorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0991218
• LogD (pH = 7.4): 3.8458276
• Log P: 4.451027
• 摩尔折射率: 129.6579 cm^3
• 极化性: 44.730316 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: 3.89
• LOG S: -6.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5