N-cyclopropyl-2-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 515164
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cc(C)cc(c1)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H32N2O3/c1-17-12-18(2)14-19(13-17)16-27-10-8-21(9-11-27)30-24-15-22(29-3)6-7-23(24)25(28)26-20-4-5-20/h6-7,12-15,20-21H,4-5,8-11,16H2,1-3H3,(H,26,28)
• InChIKey: MAJFRVDOZWRFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-2-{[1-(3,5-dimethylbenzyl)-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): 0.99344116
• LogD (pH = 7.4): 2.7152789
• Log P: 3.9759061
• 摩尔折射率: 120.3168 cm^3
• 极化性: 46.119728 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: 4.22
• LOG S: -5.58
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6