N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 355861
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N(C(=O)C1CCCCC1)(Cc1cc(c(cc1)OC)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C22H28N2O3/c1-26-20-9-8-18(14-21(20)27-2)16-24(15-17-10-12-23-13-11-17)22(25)19-6-4-3-5-7-19/h8-14,19H,3-7,15-16H2,1-2H3
• InChIKey: HQZUSQVVBVEMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
• 别名: N-(3,4-dimethoxybenzyl)-N-(4-pyridinylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3368967
• LogD (pH = 7.4): 3.4448776
• Log P: 3.4464972
• 摩尔折射率: 105.4562 cm^3
• 极化性: 41.1058 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.04
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5