N-cyclopropyl-4-methoxy-2-({1-[(4-methylphenyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 450710
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2ccc(cc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(cc1)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H30N2O3/c1-17-3-5-18(6-4-17)16-26-13-11-20(12-14-26)29-23-15-21(28-2)9-10-22(23)24(27)25-19-7-8-19/h3-6,9-10,15,19-20H,7-8,11-14,16H2,1-2H3,(H,25,27)
• InChIKey: ZSNQFHWRYJSNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-({1-[(4-methylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-({1-[(4-methylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-2-{[1-(4-methylbenzyl)-4-piperidinyl]oxy}benzamide

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): 0.60793066
• LogD (pH = 7.4): 2.3632672
• Log P: 3.4624848
• 摩尔折射率: 115.2756 cm^3
• 极化性: 44.354744 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: 3.72
• LOG S: -4.98
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6