N-[3-({[2-(4-phenylpiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 594776
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-17(27)24-20-8-5-9-21(16-20)25-22(28)23-12-15-26-13-10-19(11-14-26)18-6-3-2-4-7-18/h2-9,16,19H,10-15H2,1H3,(H,24,27)(H2,23,25,28)
• InChIKey: RONGPTCDYJUGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(4-phenylpiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[3-({[2-(4-phenylpiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{3-[({[2-(4-phenylpiperidin-1-yl)ethyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.07153544
• LogD (pH = 7.4): 1.7011628
• Log P: 2.6286309
• 摩尔折射率: 114.1621 cm^3
• 极化性: 42.586674 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.221266
• 质子受体: 3

Provided by Chembridge

• 质子供体: 3
• Log P: 3.02
• LOG S: -4.55
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3