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

• ChemBase编号: 369420
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)NC(=O)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-18-19(2)23(31-3)10-9-21(18)17-28-15-12-22(13-16-28)29-24(11-14-26-29)27-25(30)20-7-5-4-6-8-20/h4-11,14,22H,12-13,15-17H2,1-3H3,(H,27,30)
• InChIKey: IJZQLXVZDSFVLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.8675563
• Log P: 4.2027326
• 摩尔折射率: 136.3575 cm^3
• 极化性: 47.154835 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
• Acid pKa: 14.146093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1667457

Provided by Chembridge

• Log P: 3.83
• LOG S: -5.62
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1