2-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 726405
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)Cc1ccncc1)CC1CCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CC1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C22H28N2O3/c1-26-20-8-7-19(13-21(20)27-2)16-24(15-18-9-11-23-12-10-18)22(25)14-17-5-3-4-6-17/h7-13,17H,3-6,14-16H2,1-2H3
• InChIKey: IJWJIPCHRPZHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-cyclopentyl-N-(3,4-dimethoxybenzyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0809295
• LogD (pH = 7.4): 3.1889105
• Log P: 3.19053
• 摩尔折射率: 105.4303 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.41
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6