4-(2,6-dihydroxybenzamido)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 567415
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C(=O)(c1c(O)cccc1O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1c(O)cccc1O)Nc1ccccc1
• InChI: InChI=1S/C19H21N3O4/c23-15-7-4-8-16(24)17(15)18(25)20-14-9-11-22(12-10-14)19(26)21-13-5-2-1-3-6-13/h1-8,14,23-24H,9-12H2,(H,20,25)(H,21,26)
• InChIKey: MUWOKXQUYLBTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dihydroxybenzamido)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-(2,6-dihydroxybenzamido)-N-phenylpiperidine-1-carboxamide
• 别名: 4-[(2,6-dihydroxybenzoyl)amino]-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.039215
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.900587
• LogD (pH = 7.4): 2.8119366
• Log P: 2.901831
• 摩尔折射率: 98.849 cm^3
• 极化性: 36.65043 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.74
• LOG S: -3.55
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 3