N-cyclopropyl-2-({1-[(4-ethynylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 521622
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2ccc(C#C)cc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(cc1)C#C)C(=O)NC1CC1
• InChI: InChI=1S/C25H28N2O3/c1-3-18-4-6-19(7-5-18)17-27-14-12-21(13-15-27)30-24-16-22(29-2)10-11-23(24)25(28)26-20-8-9-20/h1,4-7,10-11,16,20-21H,8-9,12-15,17H2,2H3,(H,26,28)
• InChIKey: AJTWRJAWGYTRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({1-[(4-ethynylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-({1-[(4-ethynylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-2-{[1-(4-ethynylbenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.3357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4300343
• LogD (pH = 7.4): 2.203794
• Log P: 3.0998988
• 摩尔折射率: 115.4067 cm^3
• 极化性: 45.1653 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: 3.49
• LOG S: -5.07
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7