N-(2-methoxyethyl)-3-({1-[(2-methylphenyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 823051
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(c1cc(OC2CCN(Cc3c(C)cccc3)CC2)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H30N2O3/c1-18-6-3-4-7-20(18)17-25-13-10-21(11-14-25)28-22-9-5-8-19(16-22)23(26)24-12-15-27-2/h3-9,16,21H,10-15,17H2,1-2H3,(H,24,26)
• InChIKey: GQCKJYVJVFPYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-({1-[(2-methylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-({1-[(2-methylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-(2-methoxyethyl)-3-{[1-(2-methylbenzyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.569981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0235216
• LogD (pH = 7.4): 1.7006264
• Log P: 3.107616
• 摩尔折射率: 112.6447 cm^3
• 极化性: 43.25768 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.23
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7