N-(1-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 859736
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C22H32N4O3/c1-5-29-18-8-6-7-16(20(18)27)15-25-13-10-17(11-14-25)26-19(9-12-23-26)24-21(28)22(2,3)4/h6-9,12,17,27H,5,10-11,13-15H2,1-4H3,(H,24,28)
• InChIKey: TWIWULNQYFBWSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.52341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.068424314
• LogD (pH = 7.4): 1.7175325
• Log P: 2.6543195
• 摩尔折射率: 126.0365 cm^3
• 极化性: 43.86785 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 2.43
• LOG S: -4.88
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5