4-benzyl-N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 400633
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(cc1OC)OC)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-27-18-8-9-19(20(14-18)28-2)23-21(26)24-12-10-22(16-25,11-13-24)15-17-6-4-3-5-7-17/h3-9,14,25H,10-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: GJZJBUQRYVYFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-benzyl-N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
• 别名: 4-benzyl-N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.93

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.198356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.744454
• LogD (pH = 7.4): 2.7444475
• Log P: 2.7444541
• 摩尔折射率: 109.9539 cm^3
• 极化性: 41.838947 Å^3
• 极化表面积: 71.03 Å^2