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

• ChemBase编号: 483792
• 分子式: C23H25ClN4O3
• 平均质量: 440.9226
• 单一同位素质量: 440.16151836
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)Cl)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C23H25ClN4O3/c1-31-21-5-3-2-4-18(21)23(30)26-22-8-11-25-28(22)17-9-12-27(13-10-17)15-16-6-7-20(29)19(24)14-16/h2-8,11,14,17,29H,9-10,12-13,15H2,1H3,(H,26,30)
• InChIKey: MTYBPTSORRTHHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.115852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3827661
• LogD (pH = 7.4): 2.9449346
• Log P: 2.9922812
• 摩尔折射率: 133.0608 cm^3
• 极化性: 46.126945 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 3.05
• LOG S: -5.33
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5