3-butanamido-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}benzamide

• ChemBase编号: 422995
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(=O)(NC1CN(Cc2cc(O)ccc2)CCC1)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C23H29N3O3/c1-2-6-22(28)24-19-9-4-8-18(14-19)23(29)25-20-10-5-12-26(16-20)15-17-7-3-11-21(27)13-17/h3-4,7-9,11,13-14,20,27H,2,5-6,10,12,15-16H2,1H3,(H,24,28)(H,25,29)
• InChIKey: GYYVHNFRWZUUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}benzamide
• IUPAC传统名: 3-butanamido-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}benzamide
• 别名: 3-(butyrylamino)-N-[1-(3-hydroxybenzyl)piperidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.421852
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4556934
• LogD (pH = 7.4): 3.0373774
• Log P: 3.3354938
• 摩尔折射率: 115.9478 cm^3
• 极化性: 43.76346 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 3.28
• LOG S: -4.31
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7