4-hydroxy-1-methyl-N-[(4-methylphenyl)(thiophen-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 513371
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N(C(=O)C1(CCN(CC1)C)O)C(c1sccc1)c1ccc(cc1)C
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NC(c1cccs1)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-5-7-15(8-6-14)17(16-4-3-13-24-16)20-18(22)19(23)9-11-21(2)12-10-19/h3-8,13,17,23H,9-12H2,1-2H3,(H,20,22)
• InChIKey: KZWPYWMDOIJJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-N-[(4-methylphenyl)(thiophen-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-1-methyl-N-[(4-methylphenyl)(thiophen-2-yl)methyl]piperidine-4-carboxamide
• 别名: 4-hydroxy-1-methyl-N-[(4-methylphenyl)(2-thienyl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.361629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20255163
• LogD (pH = 7.4): 1.5650505
• Log P: 2.566109
• 摩尔折射率: 97.3822 cm^3
• 极化性: 37.68904 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4