4-methoxy-N-(2-methoxyethyl)-2-({1-[1-(1-methylcyclopropyl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 746143
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C(CC2(CC2)C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(CC1(C)CC1)C)OC
• InChI: InChI=1S/C23H36N2O4/c1-17(16-23(2)9-10-23)25-12-7-18(8-13-25)29-21-15-19(28-4)5-6-20(21)22(26)24-11-14-27-3/h5-6,15,17-18H,7-14,16H2,1-4H3,(H,24,26)
• InChIKey: HOHDWWHUTXLHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[1-(1-methylcyclopropyl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[1-(1-methylcyclopropyl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[1-methyl-2-(1-methylcyclopropyl)ethyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.198509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84862036
• LogD (pH = 7.4): 0.28707573
• Log P: 2.5758646
• 摩尔折射率: 114.968 cm^3
• 极化性: 44.741657 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.03
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8