N-(2-hydroxy-1-phenylethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 756351
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)NC(c1ccccc1)CO
• Canonical SMILES: OCC(c1ccccc1)NC(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O3/c1-16-7-9-18(10-8-16)26-21(11-13-22-14-12-21)20(25)23-19(15-24)17-5-3-2-4-6-17/h2-10,19,22,24H,11-15H2,1H3,(H,23,25)
• InChIKey: LQHYQBYJCVESBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-1-phenylethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-(2-hydroxy-1-phenylethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-(2-hydroxy-1-phenylethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.53
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 2.05

JChem

• 摩尔折射率: 101.1372 cm^3
• 极化性: 39.71809 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.846207
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.99739957
• LogD (pH = 7.4): 0.013389383
• Log P: 2.1897562