2-[4-({[(4-methoxyphenyl)carbamoyl]amino}methyl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase编号: 455621
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C(=O)(Nc1ccc(cc1)OC)NCC1=CCN(CC(=O)N)CC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)NCC1=CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H22N4O3/c1-23-14-4-2-13(3-5-14)19-16(22)18-10-12-6-8-20(9-7-12)11-15(17)21/h2-6H,7-11H2,1H3,(H2,17,21)(H2,18,19,22)
• InChIKey: LCKKTXGOGLBPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(4-methoxyphenyl)carbamoyl]amino}methyl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC传统名: 2-[4-({[(4-methoxyphenyl)carbamoyl]amino}methyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• 别名: 2-[4-[({[(4-methoxyphenyl)amino]carbonyl}amino)methyl]-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.182209
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5289863
• LogD (pH = 7.4): -0.20109373
• Log P: -0.06985527
• 摩尔折射率: 89.7525 cm^3
• 极化性: 33.533283 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: 0.48
• LOG S: -1.94
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6