(2S)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 328977
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(NC1CCN(Cc2cc(O)ccc2)CC1)[C@H](c1ccccc1)OC
• Canonical SMILES: CO[C@@H](c1ccccc1)C(=O)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H26N2O3/c1-26-20(17-7-3-2-4-8-17)21(25)22-18-10-12-23(13-11-18)15-16-6-5-9-19(24)14-16/h2-9,14,18,20,24H,10-13,15H2,1H3,(H,22,25)/t20-/m0/s1
• InChIKey: NEAHOGPYFTZMJO-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-methoxy-2-phenylacetamide
• IUPAC传统名: (2S)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2-methoxy-2-phenylacetamide
• 别名: (2S)-N-[1-(3-hydroxybenzyl)piperidin-4-yl]-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 9.4375725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.023110554
• LogD (pH = 7.4): 1.7305263
• Log P: 2.2215817
• 摩尔折射率: 102.2185 cm^3
• 极化性: 39.790638 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.13
• LOG S: -3.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6