N-{3-[({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 773462
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H26N4O3/c1-15(26)22-18-5-3-6-19(13-18)24-21(28)23-17-8-10-25(11-9-17)14-16-4-2-7-20(27)12-16/h2-7,12-13,17,27H,8-11,14H2,1H3,(H,22,26)(H2,23,24,28)
• InChIKey: KTXHKMUVXIDFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: N-{3-[({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}carbamoyl)amino]phenyl}acetamide
• 别名: N-{3-[({[1-(3-hydroxybenzyl)piperidin-4-yl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.436213
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.61483485
• LogD (pH = 7.4): 1.1350689
• Log P: 1.607111
• 摩尔折射率: 111.402 cm^3
• 极化性: 41.4254 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.81
• LOG S: -2.95
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5