N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 573130
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N(Cc1c(ccc(c1)OC)OC)C1CCCC1)CC1=CCNCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CC1=CCNCC1)C1CCCC1)OC
• InChI: InChI=1S/C21H30N2O3/c1-25-19-7-8-20(26-2)17(14-19)15-23(18-5-3-4-6-18)21(24)13-16-9-11-22-12-10-16/h7-9,14,18,22H,3-6,10-13,15H2,1-2H3
• InChIKey: AZVAOVMTYONQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96204305
• LogD (pH = 7.4): 0.05996263
• Log P: 2.2234037
• 摩尔折射率: 103.9142 cm^3
• 极化性: 40.334805 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.39
• LOG S: -3.86
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7