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

• ChemBase编号: 533156
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2C)OC)C)CC1)NC(=O)C1CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C22H30N4O2/c1-15-13-20(28-3)16(2)12-18(15)14-25-10-7-19(8-11-25)26-21(6-9-23-26)24-22(27)17-4-5-17/h6,9,12-13,17,19H,4-5,7-8,10-11,14H2,1-3H3,(H,24,27)
• InChIKey: FXVWLLLLHNABNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09398453
• LogD (pH = 7.4): 1.7955099
• Log P: 3.1283543
• 摩尔折射率: 123.0862 cm^3
• 极化性: 42.376907 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: 2.75
• LOG S: -5.52
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5