2-(4-{[(3-phenoxyphenyl)carbamoyl]amino}piperidin-1-yl)acetamide

• ChemBase编号: 452208
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(Nc1cc(Oc2ccccc2)ccc1)NC1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)Oc1ccccc1)NC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C20H24N4O3/c21-19(25)14-24-11-9-15(10-12-24)22-20(26)23-16-5-4-8-18(13-16)27-17-6-2-1-3-7-17/h1-8,13,15H,9-12,14H2,(H2,21,25)(H2,22,23,26)
• InChIKey: CCZZOCRGSOHPIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.110398
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.17589927
• LogD (pH = 7.4): 1.1635636
• Log P: 1.2992207
• 摩尔折射率: 104.0931 cm^3
• 极化性: 39.728775 Å^3
• 极化表面积: 96.69 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: 4
• 质子供体: 3
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6