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

• ChemBase编号: 778397
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3cc(cc(c3)C)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1cc(C)cc(c1)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H32N2O3/c1-17-12-18(2)14-19(13-17)16-27-10-8-22(9-11-27)30-24-15-20(4-7-23(24)29-3)25(28)26-21-5-6-21/h4,7,12-15,21-22H,5-6,8-11,16H2,1-3H3,(H,26,28)
• InChIKey: KZFJZMQLSGHSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-{[1-(3,5-dimethylbenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.807403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0188426
• LogD (pH = 7.4): 2.7490582
• Log P: 3.9759061
• 摩尔折射率: 120.3168 cm^3
• 极化性: 46.11914 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: 3.94
• LOG S: -5.54
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6