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

• ChemBase编号: 395888
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H32N4O3/c1-18-19(2)23(32-3)10-9-20(18)17-29-15-12-21(13-16-29)30-25(11-14-27-30)28-26(31)22-7-5-6-8-24(22)33-4/h5-11,14,21H,12-13,15-17H2,1-4H3,(H,28,31)
• InChIKey: MLQHVSGYRXZOCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0091357
• LogD (pH = 7.4): 2.7099726
• Log P: 4.045061
• 摩尔折射率: 142.8207 cm^3
• 极化性: 49.670563 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.58
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5